Hmdb loader

Showing metabocard for LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) (HMDB0114745)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:35:28 UTC
Update Date2022-11-30 19:25:53 UTC
HMDB IDHMDB0114745
Secondary Accession NumbersNone
Metabolite Identification
Common NameLysoPA(18:4(6Z,9Z,12Z,15Z)/0:0)
DescriptionLysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) is a lysophosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. Lysophosphatidic acids can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. Fatty acids containing 16 and 18 carbons are the most common. LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0), in particular, consists of one chain of stearidonic acid at the C-1 position. Lysophosphatidic acid is the simplest possible glycerophospholipid. It is the biosynthetic precursor of phosphatidic acid. Although it is present at very low levels only in animal tissues, it is extremely important biologically, influencing many biochemical processes.
Structure
Data?1563873516
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

LPA(18:4(6Z,9Z,12Z,15Z)/0:0)
  Mrv1652309221722592D          

 29 28  0  0  1  0            999 V2000
    9.1943   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442   -4.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193   -4.4722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   -4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -4.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -3.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

HMDB0114745
     RDKit          3D
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0)
 64 63  0  0  0  0  0  0  0  0999 V2000
  -10.3921   -2.0280   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2652   -2.5823   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1429   -1.8296   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825   -1.1911    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517   -1.1726   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370    0.2251   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    0.7994   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    0.1037   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    0.1694   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.7499   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    1.4014    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    0.6748    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.2512    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    2.6772    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    2.8582    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    2.2038    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    2.3685    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    1.7044    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    1.1427    2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    1.6882    0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    1.0695    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -0.4090    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971   -0.8790    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980   -1.1038    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -2.4718    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -3.2265   -1.3803 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4082   -4.7104   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -2.8563   -2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -2.6661   -2.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9848   -1.1945   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7004   -2.8220   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1868   -1.6916   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035   -2.7828   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6691   -3.6181   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0144   -1.8012    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0123   -0.6311    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -1.8340   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -1.5663   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3078    0.8302   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.8682   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.0138    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.5174    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -0.2939   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.7659   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    1.4092    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    2.4876    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.4057    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.6208    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    3.0786    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    3.3337    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    2.3685   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    3.9357    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    2.6152    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    1.1007    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.9509   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    3.4722    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    1.5567    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    1.1774    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -0.6039    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409   -0.5758    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360   -0.7554   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -0.7470   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -2.6796   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -2.0330   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 28 63  1  0
 29 64  1  0
M  END
Download

3D SDF for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

LPA(18:4(6Z,9Z,12Z,15Z)/0:0)
  Mrv1652309221722592D          

 29 28  0  0  1  0            999 V2000
    9.1943   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442   -4.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193   -4.4722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   -4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -4.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -3.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0928   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8069   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114745

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,12-13,20,22H,2,5,8,11,14-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9-,13-12-

> <INCHI_KEY>
AHLQLKDUCYXYLC-LTKCOYKYSA-N

> <FORMULA>
C21H35O7P

> <MOLECULAR_WEIGHT>
430.478

> <EXACT_MASS>
430.212040465

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.90994232913394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy}phosphonic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.399924551666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556429

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5053177852488515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403999794990243

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
118.64880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

HMDB0114745
     RDKit          3D
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0)
 64 63  0  0  0  0  0  0  0  0999 V2000
  -10.3921   -2.0280   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2652   -2.5823   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1429   -1.8296   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825   -1.1911    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517   -1.1726   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370    0.2251   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4067    0.7994   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3079    0.1037   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346    0.1694   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.7499   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    1.4014    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978    0.6748    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.2512    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    2.6772    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    2.8582    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    2.2038    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    2.3685    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    1.7044    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    1.1427    2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126    1.6882    0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    1.0695    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -0.4090    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971   -0.8790    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980   -1.1038    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -2.4718    0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -3.2265   -1.3803 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.4082   -4.7104   -1.2993 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -2.8563   -2.0144 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -2.6661   -2.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9848   -1.1945   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7004   -2.8220   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1868   -1.6916   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035   -2.7828   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6691   -3.6181   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0144   -1.8012    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0123   -0.6311    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8836   -1.8340   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -1.5663   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3078    0.8302   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149    1.8682   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.0138    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.5174    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -0.2939   -1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    0.7659   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    1.4092    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019    2.4876    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.4057    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    0.6208    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210    3.0786    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519    3.3337    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    2.3685   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    3.9357    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    2.6152    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    1.1007    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    1.9509   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    3.4722    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029    1.5567    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    1.1774    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961   -0.6039    2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409   -0.5758    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360   -0.7554   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -0.7470   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -2.6796   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -2.0330   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 28 63  1  0
 29 64  1  0
M  END
Download

PDB for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

HEADER    PROTEIN                                 22-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LPA(18:4(6Z,9Z,12Z,15Z)/0:0)                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-SEP-17         0                                  
HETATM    1  O   UNK     0      17.163  -8.364   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      18.687  -6.808   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.718  -9.888   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.243  -8.332   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      18.703  -8.348   0.000  0.00  0.00           P+0
HETATM    6  C   UNK     0      15.645  -7.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.319  -8.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.977  -7.537   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.652  -8.321   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.336  -9.833   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.310  -7.566   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.310  -6.126   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.977  -8.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.644  -7.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.311  -8.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.978  -7.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.645  -8.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.105  -8.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.772  -7.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.561  -8.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.101  -8.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.434  -7.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.767  -8.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.307  -8.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.640  -7.566   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.973  -8.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.513  -8.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.846  -7.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.179  -8.337   0.000  0.00  0.00           C+0
CONECT    1    6    5                                                       
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
CONECT    6    1    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    7                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END
Download

3D PDB for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

COMPND    HMDB0114745
HETATM    1  C1  UNL     1     -10.392  -2.028  -2.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.265  -2.582  -1.439  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.143  -1.830  -0.199  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.082  -1.191   0.162  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.852  -1.173  -0.695  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.537   0.225  -1.062  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.407   0.799  -0.782  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.308   0.104  -0.065  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.135   0.169  -0.975  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.034   0.750  -0.640  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.838   1.401   0.669  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.698   0.675   1.316  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.401   1.251   1.679  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.666   2.677   1.506  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.874   2.858   0.605  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.072   2.204   1.236  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.313   2.368   0.372  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.444   1.704   1.051  1.00  0.00           C  
HETATM   19  O1  UNL     1       5.248   1.143   2.152  1.00  0.00           O  
HETATM   20  O2  UNL     1       6.713   1.688   0.502  1.00  0.00           O  
HETATM   21  C19 UNL     1       7.815   1.070   1.113  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.618  -0.409   1.332  1.00  0.00           C  
HETATM   23  O3  UNL     1       8.797  -0.879   1.946  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.498  -1.104   0.016  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.421  -2.472   0.111  1.00  0.00           O  
HETATM   26  P1  UNL     1       7.287  -3.226  -1.380  1.00  0.00           P  
HETATM   27  O5  UNL     1       7.408  -4.710  -1.299  1.00  0.00           O  
HETATM   28  O6  UNL     1       5.754  -2.856  -2.014  1.00  0.00           O  
HETATM   29  O7  UNL     1       8.432  -2.666  -2.491  1.00  0.00           O  
HETATM   30  H1  UNL     1      -9.985  -1.195  -2.907  1.00  0.00           H  
HETATM   31  H2  UNL     1     -10.700  -2.822  -3.023  1.00  0.00           H  
HETATM   32  H3  UNL     1     -11.187  -1.692  -1.643  1.00  0.00           H  
HETATM   33  H4  UNL     1      -8.403  -2.783  -2.040  1.00  0.00           H  
HETATM   34  H5  UNL     1      -9.669  -3.618  -1.159  1.00  0.00           H  
HETATM   35  H6  UNL     1     -10.014  -1.801   0.481  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.012  -0.631   1.100  1.00  0.00           H  
HETATM   37  H8  UNL     1      -6.884  -1.834  -1.558  1.00  0.00           H  
HETATM   38  H9  UNL     1      -6.057  -1.566  -0.035  1.00  0.00           H  
HETATM   39  H10 UNL     1      -7.308   0.830  -1.612  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.215   1.868  -1.079  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.472  -1.014   0.036  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.169   0.517   0.927  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.240  -0.294  -1.940  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.193   0.766  -1.362  1.00  0.00           H  
HETATM   45  H16 UNL     1      -2.717   1.409   1.309  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.602   2.488   0.490  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.853  -0.406   1.469  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.166   0.621   2.147  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.021   3.079   2.529  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.152   3.334   1.253  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.720   2.369  -0.381  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.098   3.936   0.515  1.00  0.00           H  
HETATM   53  H24 UNL     1       3.301   2.615   2.243  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.949   1.101   1.372  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.130   1.951  -0.641  1.00  0.00           H  
HETATM   56  H27 UNL     1       4.478   3.472   0.270  1.00  0.00           H  
HETATM   57  H28 UNL     1       8.103   1.557   2.081  1.00  0.00           H  
HETATM   58  H29 UNL     1       8.688   1.177   0.420  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.796  -0.604   2.025  1.00  0.00           H  
HETATM   60  H31 UNL     1       9.541  -0.576   1.344  1.00  0.00           H  
HETATM   61  H32 UNL     1       8.336  -0.755  -0.635  1.00  0.00           H  
HETATM   62  H33 UNL     1       6.569  -0.747  -0.506  1.00  0.00           H  
HETATM   63  H34 UNL     1       5.800  -2.680  -2.994  1.00  0.00           H  
HETATM   64  H35 UNL     1       9.069  -2.033  -2.076  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    4   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   39
CONECT    7    8   40
CONECT    8    9   41   42
CONECT    9   10   10   43
CONECT   10   11   44
CONECT   11   12   45   46
CONECT   12   13   13   47
CONECT   13   14   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   57   58
CONECT   22   23   24   59
CONECT   23   60
CONECT   24   25   61   62
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   28   63
CONECT   29   64
END
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SMILES for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COP(O)(O)=O
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INCHI for HMDB0114745 (LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0))

InChI=1S/C21H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,12-13,20,22H,2,5,8,11,14-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9-,13-12-
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Synonyms
ValueSource
{2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy}phosphonateHMDB
1-Stearidonoyl-glycero-3-phosphateHMDB
1-Stearidonoyl-lysophosphatidic acidHMDB
LPA(18:4)HMDB
LPA(18:4(6Z,9Z,12Z,15Z))HMDB
LPA(18:4n3/0:0)HMDB
LPA(18:4W3/0:0)HMDB
LPA(18:4n3)HMDB
LPA(18:4W3)HMDB
Lysophosphatidic acid(18:4(6Z,9Z,12Z,15Z)/0:0)HMDB
Lysophosphatidic acid(18:4)HMDB
Lysophosphatidic acid(18:4(6Z,9Z,12Z,15Z))HMDB
Lysophosphatidic acid(18:4n3/0:0)HMDB
Lysophosphatidic acid(18:4W3/0:0)HMDB
Lysophosphatidic acid(18:4n3)HMDB
Lysophosphatidic acid(18:4W3)HMDB
LPA(18:4(6Z,9Z,12Z,15Z)/0:0)HMDB
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-phosphatidic acidHMDB
Lysophosphatidic acid(18:4/0:0)HMDB
LPA(18:4/0:0)HMDB
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-glycero-3-phosphateHMDB
1-stearidonoyl-glycero-3-phosphate SMPDB, HMDB
1-stearidonoyl-lysophosphatidic acid SMPDB, HMDB
LPA(18:4) SMPDB, HMDB
LPA(18:4(6Z,9Z,12Z,15Z)) SMPDB, HMDB
LPA(18:4n3/0:0) SMPDB, HMDB
LPA(18:4w3/0:0) SMPDB, HMDB
LPA(18:4n3) SMPDB, HMDB
LPA(18:4w3) SMPDB, HMDB
Lysophosphatidic acid(18:4(6Z,9Z,12Z,15Z)/0:0) SMPDB, HMDB
Lysophosphatidic acid(18:4) SMPDB, HMDB
Lysophosphatidic acid(18:4(6Z,9Z,12Z,15Z)) SMPDB, HMDB
Lysophosphatidic acid(18:4n3/0:0) SMPDB, HMDB
Lysophosphatidic acid(18:4w3/0:0) SMPDB, HMDB
Lysophosphatidic acid(18:4n3) SMPDB, HMDB
Chemical FormulaC21H35O7P
Average Molecular Weight430.478
Monoisotopic Molecular Weight430.212040465
IUPAC Name{2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy}phosphonic acid
Traditional Name2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COP(O)(O)=O
InChI Identifier
InChI=1S/C21H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,12-13,20,22H,2,5,8,11,14-19H2,1H3,(H2,24,25,26)/b4-3-,7-6-,10-9-,13-12-
InChI KeyAHLQLKDUCYXYLC-LTKCOYKYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1-acylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1-acylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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
logP4.21ALOGPS
logP4.4ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity118.65 m³·mol⁻¹ChemAxon
Polarizability46.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+211.85631661259
DarkChem[M-H]-203.94331661259
DeepCCS[M+H]+196.72530932474
DeepCCS[M-H]-194.36730932474
DeepCCS[M-2H]-227.74630932474
DeepCCS[M+Na]+202.97330932474
AllCCS[M+H]+207.732859911
AllCCS[M+H-H2O]+205.632859911
AllCCS[M+NH4]+209.732859911
AllCCS[M+Na]+210.332859911
AllCCS[M-H]-202.932859911
AllCCS[M+Na-2H]-205.432859911
AllCCS[M+HCOO]-208.432859911

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, 2022.7.23 minutes32390414
Predicted by Siyang on May 30, 202216.8973 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.6 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2758.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid238.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid175.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid783.2 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 Acid573.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)232.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1510.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid646.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1339.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid567.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid390.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate383.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA248.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0)CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COP(O)(O)=O4073.4Standard polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0)CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COP(O)(O)=O2727.6Standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0)CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OCC(O)COP(O)(O)=O3251.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),1TMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C3333.3Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),1TMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C3276.8Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3319.6Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3015.6Standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3744.0Standard polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3244.8Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3025.4Standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3526.2Standard polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),3TMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3286.8Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),3TMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3050.7Standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),3TMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3218.9Standard polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),1TBDMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C3570.4Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),1TBDMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C3483.6Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TBDMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3738.6Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TBDMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3337.4Standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TBDMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3778.2Standard polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TBDMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3675.3Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TBDMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3302.5Standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),2TBDMS,isomer #2CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3627.3Standard polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),3TBDMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3916.8Semi standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),3TBDMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3451.1Standard non polar33892256
LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0),3TBDMS,isomer #1CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3361.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) GC-MS (1 TMS) - 70eV, Positivesplash10-01p2-9340000000-8d96f977615ae9bd1e0d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) 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 - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) 10V, Negative-QTOFsplash10-004i-0000900000-4030e3f50d8ab2ed49522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) 20V, Negative-QTOFsplash10-004i-0000900000-4030e3f50d8ab2ed49522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) 40V, Negative-QTOFsplash10-0fb9-2950600000-fcf2ee716f3c445884dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) 10V, Positive-QTOFsplash10-001i-0000900000-731c8d94cd29495a91422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) 20V, Positive-QTOFsplash10-001i-0000900000-731c8d94cd29495a91422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(18:4(6Z,9Z,12Z,15Z)/0:0) 40V, Positive-QTOFsplash10-074i-0950700000-7bdc6a1a9d08593d2a7b2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ID74851449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131821849
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 ReferencesNot Available