Hmdb loader

Showing metabocard for 4-Hydroxynonenal glutathione (HMDB0240578)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-25 16:14:18 UTC
Update Date2022-09-22 18:34:59 UTC
HMDB IDHMDB0240578
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxynonenal glutathione
Description4-Hydroxynonenal glutathione (4-HNE-GSH) is the conjugated product of 4-hydroxy-2-nonenal with glutathione that is synthesized from a reaction catalyzed by glutathione transferases (GSTs). 4-Hydroxy-2-nonenal (4-HNE) is a major lipid peroxidation end product that is known to be highly toxic and very stable. It has been implicated in the pathogenesis and progression of a multitude of human diseases (e.g. cataractogenesis, diabetes, atherosclerosis, osteoporosis, Alzheimer's disease, Parkinson's disease, multiple schlerosis, cancer, etc.) (PMID: 23848536 ). The primary mechanism of 4-HNE detoxification is via its conjugation to glutathione (PMID: 12892994 ).
Structure
Data?1572020444
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240578 (4-Hydroxynonenal glutathione)


  Mrv1652310251918152D          

 31 31  0  0  0  0            999 V2000
 9998.785610000.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.500210000.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.215110000.3174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.2151 9999.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.9285 9999.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6439 9999.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3654 9999.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3654 9998.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.0788 9997.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7942 9998.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.0788 9996.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6500 9997.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.9285 9998.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.928510000.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.643910000.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.359310000.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.072610000.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.788010000.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.0726 9999.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.928510001.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.051710001.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.051710002.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.766310003.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.479010002.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.194410003.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.215710001.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.665810001.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.998410001.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.253310000.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.078310000.7269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.333210001.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 30  1  1  1  0  0  0
 31 21  1  1  0  0  0
 28 26  1  6  0  0  0
M  END
Download

3D MOL for HMDB0240578 (4-Hydroxynonenal glutathione)

HMDB0240578
     RDKit          3D
4-Hydroxynonenal glutathione
 64 64  0  0  0  0  0  0  0  0999 V2000
    5.6569   -2.3917   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -1.7099   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.3000   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.7348   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.1240    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.1270    1.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8499   -1.0426    0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.6384    1.7191 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6265   -2.7744    2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.5815    2.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.6708    1.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7370    0.9217    0.7910 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.5571    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    1.7733    0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1825    0.5010    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.1744    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    0.3731    1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -1.4609   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.9312    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -3.2426   -0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6159   -4.3167   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -3.1678   -1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597   -2.3066   -2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   -4.0740   -2.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.8195   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    2.5510   -1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    4.1268    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    5.1525   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    5.3787   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    4.6955   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    6.3348   -2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -3.4719   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -2.2866   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281   -1.9563    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -2.2484   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -2.0825   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -0.2706   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.0023   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    0.4782    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    1.6926   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.0337    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    1.6086   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -0.0848    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.8811    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -3.5568    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -0.6141    3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.6665    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.5392    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    2.5351    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.8154    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    2.0541    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.1023   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -1.3237   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -2.2457   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -1.1730   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.0393    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224   -3.5030   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -5.2172   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -4.4397   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -4.0651   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    4.3516    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    4.8676   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    6.1051   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    7.2162   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 11  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  1
  8 44  1  6
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  0
 21 59  1  0
 24 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 31 64  1  0
M  END
Download

3D SDF for HMDB0240578 (4-Hydroxynonenal glutathione)


  Mrv1652310251918152D          

 31 31  0  0  0  0            999 V2000
 9998.785610000.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.500210000.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.215110000.3174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.2151 9999.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.9285 9999.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6439 9999.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3654 9999.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3654 9998.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.0788 9997.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.7942 9998.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.0788 9996.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6500 9997.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.9285 9998.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.928510000.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.643910000.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.359310000.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.072610000.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.788010000.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.0726 9999.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.928510001.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.051710001.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.051710002.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.766310003.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.479010002.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.194410003.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.215710001.7585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.665810001.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.998410001.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.253310000.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.078310000.7269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.333210001.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 30  1  1  1  0  0  0
 31 21  1  1  0  0  0
 28 26  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0240578

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-,14-,17+/m0/s1

> <INCHI_KEY>
ICRIFHIWWXQBPY-GGOFEBJYSA-N

> <FORMULA>
C19H33N3O8S

> <MOLECULAR_WEIGHT>
463.55

> <EXACT_MASS>
463.198836209

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40242712519626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2S,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-2.7827532705036435

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5859731836625457

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8048576696041692

> <JCHEM_PKA_STRONGEST_BASIC>
9.311207971095318

> <JCHEM_POLAR_SURFACE_AREA>
188.27999999999997

> <JCHEM_REFRACTIVITY>
110.9135

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[(2S,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240578 (4-Hydroxynonenal glutathione)

HMDB0240578
     RDKit          3D
4-Hydroxynonenal glutathione
 64 64  0  0  0  0  0  0  0  0999 V2000
    5.6569   -2.3917   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8214   -1.7099   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191   -0.3000   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849    0.7348   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.1240    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.1270    1.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8499   -1.0426    0.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -1.6384    1.7191 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6265   -2.7744    2.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714   -0.5815    2.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    0.6708    1.9716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7370    0.9217    0.7910 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    1.5571    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    1.7733    0.6475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1825    0.5010    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.1744    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    0.3731    1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -1.4609   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -1.9312    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -3.2426   -0.4709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6159   -4.3167   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -3.1678   -1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597   -2.3066   -2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0622   -4.0740   -2.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    2.8195   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    2.5510   -1.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    4.1268    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    5.1525   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    5.3787   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    4.6955   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    6.3348   -2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -3.4719   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -2.2866   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281   -1.9563    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -2.2484   -2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -2.0825   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1585   -0.2706   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.0023   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    0.4782    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712    1.6926   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.0337    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    1.6086   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -0.0848    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -1.8811    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -3.5568    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7359   -0.6141    3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -0.6665    3.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    1.5392    2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4800    2.5351    2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    0.8154    2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    2.0541    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520    0.1023   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -1.3237   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -2.2457   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8610   -1.1730   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -2.0393    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224   -3.5030   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -5.2172   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9259   -4.4397   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -4.0651   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    4.3516    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    4.8676   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    6.1051   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    7.2162   -2.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 11  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  1
  8 44  1  6
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  1
 21 58  1  0
 21 59  1  0
 24 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 31 64  1  0
M  END
Download

PDB for HMDB0240578 (4-Hydroxynonenal glutathione)

HEADER    PROTEIN                                 25-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-OCT-19         0                                  
HETATM    1  S   UNK     0    8664.4008667.259   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0    8665.7348668.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8667.0688667.259   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8667.0688665.721   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8668.4008664.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.7358665.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8671.0828664.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8671.0828663.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8672.4148662.323   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8673.7498663.091   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8672.4148660.782   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0    8669.7478662.323   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0    8668.4008663.408   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8668.4008668.029   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0    8669.7358667.259   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0    8671.0718668.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.4028667.259   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8673.7388668.029   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8672.4028665.721   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8668.4008669.568   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0    8664.8978670.242   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8664.8978671.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8666.2308672.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8667.5618671.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8668.8968672.551   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8659.6038669.949   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0    8662.3098670.393   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8661.0648669.488   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8661.5398668.024   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8663.0798668.024   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8663.5558669.488   0.000  0.00  0.00           C+0
CONECT    1    2   30                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    5                                                            
CONECT   14    3   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14                                                            
CONECT   21   22   31                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   28                                                            
CONECT   27   28   31                                                       
CONECT   28   29   27   26                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31    1                                                  
CONECT   31   30   27   21                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
Download

3D PDB for HMDB0240578 (4-Hydroxynonenal glutathione)

COMPND    HMDB0240578
HETATM    1  C1  UNL     1       5.657  -2.392  -0.159  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.821  -1.710  -1.219  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.119  -0.300  -1.461  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.085   0.735  -0.442  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.895   1.124   0.329  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.327   0.127   1.229  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.850  -1.043   0.772  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.060  -1.638   1.719  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.627  -2.774   2.235  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.771  -0.581   2.780  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.075   0.671   1.972  1.00  0.00           C  
HETATM   12  S1  UNL     1       0.737   0.922   0.791  1.00  0.00           S  
HETATM   13  C10 UNL     1      -0.719   1.557   1.617  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.860   1.773   0.648  1.00  0.00           C  
HETATM   15  N1  UNL     1      -2.182   0.501   0.036  1.00  0.00           N  
HETATM   16  C12 UNL     1      -3.393  -0.174   0.271  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.229   0.373   1.060  1.00  0.00           O  
HETATM   18  C13 UNL     1      -3.767  -1.461  -0.321  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.115  -1.931   0.122  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.518  -3.243  -0.471  1.00  0.00           C  
HETATM   21  N2  UNL     1      -4.616  -4.317  -0.141  1.00  0.00           N  
HETATM   22  C16 UNL     1      -5.716  -3.168  -1.933  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.460  -2.307  -2.461  1.00  0.00           O  
HETATM   24  O5  UNL     1      -5.062  -4.074  -2.755  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.576   2.819  -0.351  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.631   2.551  -1.577  1.00  0.00           O  
HETATM   27  N3  UNL     1      -1.240   4.127   0.048  1.00  0.00           N  
HETATM   28  C18 UNL     1      -0.961   5.153  -0.924  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.134   5.379  -1.807  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.163   4.695  -1.616  1.00  0.00           O  
HETATM   31  O8  UNL     1      -2.028   6.335  -2.796  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.410  -3.472  -0.149  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.751  -2.287  -0.396  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.428  -1.956   0.821  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.237  -2.248  -2.195  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.810  -2.082  -1.226  1.00  0.00           H  
HETATM   37  H6  UNL     1       6.158  -0.271  -1.951  1.00  0.00           H  
HETATM   38  H7  UNL     1       4.461  -0.002  -2.369  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.956   0.478   0.291  1.00  0.00           H  
HETATM   40  H9  UNL     1       5.571   1.693  -0.907  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.206   2.034   0.969  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.108   1.609  -0.338  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.041  -0.085   2.096  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.073  -1.881   1.237  1.00  0.00           H  
HETATM   45  H14 UNL     1       2.257  -3.557   1.716  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.736  -0.614   3.131  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.518  -0.666   3.596  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.319   1.539   2.579  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.480   2.535   2.093  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.077   0.815   2.363  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.739   2.054   1.279  1.00  0.00           H  
HETATM   52  H21 UNL     1      -1.452   0.102  -0.604  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.816  -1.324  -1.435  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.979  -2.246  -0.165  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.861  -1.173  -0.212  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.157  -2.039   1.235  1.00  0.00           H  
HETATM   57  H26 UNL     1      -6.522  -3.503  -0.032  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.162  -5.217  -0.102  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.926  -4.440  -0.918  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.067  -4.065  -2.921  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.194   4.352   1.055  1.00  0.00           H  
HETATM   62  H31 UNL     1      -0.122   4.868  -1.604  1.00  0.00           H  
HETATM   63  H32 UNL     1      -0.626   6.105  -0.446  1.00  0.00           H  
HETATM   64  H33 UNL     1      -2.514   7.216  -2.712  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   11   43
CONECT    7    8
CONECT    8    9   10   44
CONECT    9   45
CONECT   10   11   46   47
CONECT   11   12   48
CONECT   12   13
CONECT   13   14   49   50
CONECT   14   15   25   51
CONECT   15   16   52
CONECT   16   17   17   18
CONECT   18   19   53   54
CONECT   19   20   55   56
CONECT   20   21   22   57
CONECT   21   58   59
CONECT   22   23   23   24
CONECT   24   60
CONECT   25   26   26   27
CONECT   27   28   61
CONECT   28   29   62   63
CONECT   29   30   30   31
CONECT   31   64
END
Download

SMILES for HMDB0240578 (4-Hydroxynonenal glutathione)

CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Download

INCHI for HMDB0240578 (4-Hydroxynonenal glutathione)

InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-,14-,17+/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3S,4S-GS-HNEHMDB
3S-GS-HNEHMDB
4-HNE-GSHHMDB
4-HNE-GSH conjugateHMDB
4-Hydroxy nonenal glutathioneHMDB
4-Hydroxy-2-nonenal glutathioneHMDB
4-Hydroxy-2-nonenal glutathione conjugateHMDB
4-Hydroxy-nonenal-glutathioneHMDB
4-Hydroxynonenal glutathione conjugateHMDB
GS-HNEHMDB
Glutathione-hne conjugateHMDB
Glutathione-4-hydroxy-2,3-trans-nonenal conjugateHMDB
Glutathionyl-hneHMDB
HNE-GSHHMDB
HNE-GSH conjugateHMDB
4-Hydroxynonenal glutathioneHMDB
Chemical FormulaC19H33N3O8S
Average Molecular Weight463.55
Monoisotopic Molecular Weight463.198836209
IUPAC Name(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2S,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
Traditional Name(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[(2S,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
CAS Registry Number1042945-55-0
SMILES
CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13-,14-,17+/m0/s1
InChI KeyICRIFHIWWXQBPY-GGOFEBJYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Gamma-glutamyl alpha peptide
  • Glutamine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Cysteine or derivatives
  • Alpha-amino acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Fatty acid
  • Oxolane
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Hemiacetal
  • Dialkylthioether
  • Sulfenyl compound
  • Carboxylic acid
  • Thioether
  • Organoheterocyclic compound
  • Oxacycle
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.8ALOGPS
logP-2.8ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.8ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area188.28 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity110.91 m³·mol⁻¹ChemAxon
Polarizability48.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+202.31730932474
DeepCCS[M-H]-199.92230932474
DeepCCS[M-2H]-232.80630932474
DeepCCS[M+Na]+208.2330932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.88 minutes32390414
Predicted by Siyang on May 30, 202211.1661 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.04 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1620.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid178.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid125.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid159.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid91.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid335.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid399.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)871.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid776.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid373.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1204.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid255.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid264.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate343.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA237.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water236.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxynonenal glutathioneCCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O5006.3Standard polar33892256
4-Hydroxynonenal glutathioneCCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O3373.5Standard non polar33892256
4-Hydroxynonenal glutathioneCCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O4017.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxynonenal glutathione,1TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O3822.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TMS,isomer #2CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O3743.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TMS,isomer #3CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C3772.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TMS,isomer #4CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O3855.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TMS,isomer #5CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3752.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TMS,isomer #6CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C3755.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O3698.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #10CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C3823.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #11CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3684.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #12CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3739.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #13CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3760.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #14CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O3896.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C3784.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3631.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C3702.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O3835.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3670.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C3687.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #6CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3746.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #7CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O3805.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #8CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3677.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TMS,isomer #9CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3697.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3601.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C3756.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3598.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #12CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3806.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #13CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3638.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #14CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3677.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3729.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O3887.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #17CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3761.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #18CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3623.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #19CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3738.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O3749.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #20CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3877.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #21CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3787.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #22CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3644.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #23CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3686.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #24CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3806.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #25CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3844.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3572.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3606.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C3767.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3561.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3604.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3733.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O3826.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3680.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3600.7Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C5047.0Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3686.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3612.3Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C5087.3Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3536.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C3565.6Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C5787.6Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #12CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3659.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #12CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3627.4Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #12CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C5071.8Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #13CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3754.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #13CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3671.3Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #13CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5163.6Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #14CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3795.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #14CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3662.8Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #14CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C5106.6Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3691.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3621.8Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4914.6Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3883.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3653.7Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C5047.2Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #17CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3724.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #17CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3617.0Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #17CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C4928.5Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #18CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3601.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #18CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3574.8Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #18CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C5550.3Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #19CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3676.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #19CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3634.7Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #19CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4913.1Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3490.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3540.3Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C5696.2Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #20CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3829.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #20CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3673.7Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #20CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5054.8Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #21CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3854.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #21CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3667.0Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #21CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C5006.9Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #22CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3691.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #22CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3652.3Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #22CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C5014.0Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #23CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3799.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #23CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3702.0Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #23CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5073.6Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #24CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3832.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #24CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3693.8Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #24CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C5065.9Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #25CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3787.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #25CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3719.2Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #25CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5063.5Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3527.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3534.5Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C5682.1Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3637.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3595.8Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C5019.8Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O3787.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O3628.5Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O5119.9Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3685.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3597.2Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C4975.0Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3538.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3541.7Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C5579.2Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3644.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3618.8Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C5087.4Standard polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3795.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3654.1Standard non polar33892256
4-Hydroxynonenal glutathione,4TMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C5153.6Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3587.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3630.7Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4549.5Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3758.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3681.2Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C4716.0Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3750.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3707.8Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4747.7Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #12CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3662.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #12CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3654.9Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #12CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4507.1Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #13CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3823.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #13CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3688.1Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #13CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4596.6Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #14CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3828.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #14CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3680.5Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #14CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C4613.1Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3805.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3709.4Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4638.9Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3779.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3729.7Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4688.3Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3768.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C3645.8Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C4696.5Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3617.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3622.6Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C4583.2Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3494.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3570.6Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C)[Si](C)(C)C5340.3Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3606.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3637.7Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4569.8Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3765.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3662.8Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4691.6Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3768.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C3660.1Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C4660.6Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3619.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C3648.2Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O)[Si](C)(C)C4662.9Standard polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3754.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3689.2Standard non polar33892256
4-Hydroxynonenal glutathione,5TMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4711.2Standard polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3586.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3661.9Standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4228.0Standard polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3757.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3684.7Standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4316.7Standard polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3741.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C3675.0Standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C4337.7Standard polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3761.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3704.6Standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4346.7Standard polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3741.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3724.4Standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4387.1Standard polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #6CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3799.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #6CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3722.3Standard non polar33892256
4-Hydroxynonenal glutathione,6TMS,isomer #6CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4292.1Standard polar33892256
4-Hydroxynonenal glutathione,1TBDMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O4031.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TBDMS,isomer #2CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O3997.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TBDMS,isomer #3CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4041.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TBDMS,isomer #4CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O4084.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TBDMS,isomer #5CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C3975.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,1TBDMS,isomer #6CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C3998.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O4168.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #10CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4289.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #11CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C4155.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #12CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4181.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #13CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4203.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #14CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O4360.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C4227.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C4113.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4192.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O4265.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C4125.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C4153.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #6CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4214.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #7CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O4238.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #8CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4134.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,2TBDMS,isomer #9CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C4161.4Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #1CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4319.5Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #10CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C4399.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #11CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C4317.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #12CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4430.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #13CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4343.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #14CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4344.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #15CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4367.8Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #16CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O4553.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #17CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C4380.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #18CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4297.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #19CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4397.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #2CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O4383.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #20CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4579.0Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #21CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4412.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #22CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C4315.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #23CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4354.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #24CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4500.1Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #25CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C4525.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #3CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4300.9Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #4CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C4307.7Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #5CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C4425.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #6CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC[C@H](N)C(=O)O)[Si](C)(C)C(C)(C)C4310.6Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #7CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4316.2Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #8CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@@H](C(=O)NCC(=O)O)N(C(=O)CC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4387.3Semi standard non polar33892256
4-Hydroxynonenal glutathione,3TBDMS,isomer #9CCCCC[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1SC[C@H](NC(=O)CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O4546.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxynonenal glutathione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxynonenal glutathione 10V, Positive-QTOFsplash10-03di-0213900000-056b425a2d615eb88f9a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxynonenal glutathione 20V, Positive-QTOFsplash10-02bs-2549600000-b96be45814e78d5e8ff12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxynonenal glutathione 40V, Positive-QTOFsplash10-001i-9221100000-a005d0a07cb79d18bf312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxynonenal glutathione 10V, Negative-QTOFsplash10-03dl-0083900000-fb6b8f63e9fb097ef7002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxynonenal glutathione 20V, Negative-QTOFsplash10-03dl-2931400000-6876457524cd4ceeb8372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxynonenal glutathione 40V, Negative-QTOFsplash10-0006-9700000000-e7e354737bb1a364373d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92970719
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Siems W, Grune T: Intracellular metabolism of 4-hydroxynonenal. Mol Aspects Med. 2003 Aug-Oct;24(4-5):167-75. [PubMed:12892994 ]
  2. Shoeb M, Ansari NH, Srivastava SK, Ramana KV: 4-Hydroxynonenal in the pathogenesis and progression of human diseases. Curr Med Chem. 2014;21(2):230-7. doi: 10.2174/09298673113209990181. [PubMed:23848536 ]
  3. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]