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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:08:05 UTC

Update Date

2021-09-26 22:57:58 UTC

HMDB ID

HMDB0247980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-

Description

L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- 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. Based on a literature review very few articles have been published on L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-tryptophan, n-(n(2)-(n-(n-(n-l-methionyl-l-alpha-glutamyl)-l-histidyl)-l-phenylalanyl)-l-arginyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112103082D          

 64 67  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  5 64  1  0  0  0  0
M  END

HMDB0247980
     RDKit          3D
L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-ph...
120123  0  0  0  0  0  0  0  0999 V2000
   10.9911    2.7108    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623    1.3198   -0.7347 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -0.1659   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021   -0.4627   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    0.6527   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.7651   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.7853   -2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    1.3153   -3.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.3153   -1.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    0.4834   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.9212   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.9153    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.1718    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4808   -1.6346   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9661   -1.4023   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1264   -0.7966   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4637    0.7365   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3825    2.8696    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    2.2863    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.6906    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -1.3883    3.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521   -2.0369    3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -0.6531    2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578    0.6769   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -1.5115   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.0545    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601   -2.2547    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.9983   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -4.0990   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162   -2.9352   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -4.5618   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029   -5.9863    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255   -7.1614    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -6.9708   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -6.5900   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802   -0.8921    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8804    1.0811    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    2.3150    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    1.8032   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    3.2688   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8227    6.7872    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4161    3.2833    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5950   -0.7286    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 59118  1  0
 60119  1  0
 64120  1  0
M  END


  Mrv1652309112103082D          

 64 67  0  0  0  0            999 V2000
   13.6585   -4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111   -3.8718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0800   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8327   -4.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5016   -4.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2542   -4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379   -3.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9232   -4.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6758   -4.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594   -3.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5120   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5957   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9267   -1.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3483   -1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3448   -4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2612   -5.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0974   -4.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7664   -4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3517   -6.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1355   -5.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6226   -6.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1398   -7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3544   -7.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1880   -5.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9406   -4.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0242   -3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7768   -3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8604   -2.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6130   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2820   -2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4458   -4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6095   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5259   -6.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3621   -4.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0311   -5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9475   -6.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6165   -6.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3691   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0381   -6.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9544   -7.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2018   -7.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6234   -8.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7837   -5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8674   -4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4527   -5.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2053   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8743   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6269   -5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7959   -4.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6161   -4.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9540   -5.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7394   -5.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9135   -6.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3022   -6.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5168   -6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3427   -5.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2889   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6200   -3.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0415   -4.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4180   -5.3202    0.0000 N   0  0  0  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 52 60  1  0  0  0  0
 50 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
  5 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247980

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H56N12O9S/c1-64-17-15-28(43)36(57)50-31(13-14-35(55)56)38(59)53-33(20-26-22-46-23-49-26)40(61)52-32(18-24-8-3-2-4-9-24)39(60)51-30(12-7-16-47-42(44)45)37(58)54-34(41(62)63)19-25-21-48-29-11-6-5-10-27(25)29/h2-6,8-11,21-23,28,30-34,48H,7,12-20,43H2,1H3,(H,46,49)(H,50,57)(H,51,60)(H,52,61)(H,53,59)(H,54,58)(H,55,56)(H,62,63)(H4,44,45,47)

> <INCHI_KEY>
CLUQWSRYSHBBDD-UHFFFAOYSA-N

> <FORMULA>
C42H56N12O9S

> <MOLECULAR_WEIGHT>
905.05

> <EXACT_MASS>
904.401392605

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69540675603544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-amino-4-(methylsulfanyl)butanamido]-4-{[1-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-5.353821401745112

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.8741999957289845

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.266053042856356

> <JCHEM_PKA_STRONGEST_BASIC>
10.782664623831279

> <JCHEM_POLAR_SURFACE_AREA>
354.99

> <JCHEM_REFRACTIVITY>
235.88260000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-amino-4-(methylsulfanyl)butanamido]-4-{[1-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(3H-imidazol-4-yl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247980
     RDKit          3D
L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-ph...
120123  0  0  0  0  0  0  0  0999 V2000
   10.9911    2.7108    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623    1.3198   -0.7347 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -0.1659   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021   -0.4627   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    0.6527   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.7651   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.7853   -2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    1.3153   -3.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.3153   -1.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    0.4834   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.9212   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.9153    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.1718    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    3.3146    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    1.3199    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.6470   -2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
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HETATM   63  O   UNK     0      52.344  -7.498   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      30.647  -9.931   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   64                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   18   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   61                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55   52                                                  
CONECT   61   50   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64    5                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

COMPND    HMDB0247980
HETATM    1  C1  UNL     1      10.991   2.711   0.309  1.00  0.00           C  
HETATM    2  S1  UNL     1      11.462   1.320  -0.735  1.00  0.00           S  
HETATM    3  C2  UNL     1      10.548  -0.166  -0.606  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.502  -0.463  -1.712  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.618   0.653  -1.806  1.00  0.00           C  
HETATM    6  N1  UNL     1       8.156   0.765  -0.293  1.00  0.00           N  
HETATM    7  C5  UNL     1       7.298   0.785  -2.472  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.074   1.315  -3.600  1.00  0.00           O  
HETATM    9  N2  UNL     1       6.158   0.315  -1.687  1.00  0.00           N  
HETATM   10  C6  UNL     1       4.775   0.483  -1.797  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.502   0.921  -0.315  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.896   1.915   0.564  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.084   2.172   1.396  1.00  0.00           C  
HETATM   14  O2  UNL     1       6.698   3.315   1.261  1.00  0.00           O  
HETATM   15  O3  UNL     1       6.555   1.320   2.290  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.867  -0.647  -2.132  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.173  -1.685  -2.736  1.00  0.00           O  
HETATM   18  N3  UNL     1       2.507  -0.646  -1.690  1.00  0.00           N  
HETATM   19  C11 UNL     1       1.481  -1.635  -1.890  1.00  0.00           C  
HETATM   20  C12 UNL     1       2.041  -3.057  -1.532  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.462  -3.271  -0.173  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.191  -2.138   0.668  1.00  0.00           C  
HETATM   23  N4  UNL     1       2.538  -2.517   1.865  1.00  0.00           N  
HETATM   24  C15 UNL     1       3.009  -3.717   1.960  1.00  0.00           C  
HETATM   25  N5  UNL     1       2.945  -4.178   0.667  1.00  0.00           N  
HETATM   26  C16 UNL     1       0.414  -1.169  -0.913  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.201  -1.985  -0.216  1.00  0.00           O  
HETATM   28  N6  UNL     1       0.101   0.268  -0.845  1.00  0.00           N  
HETATM   29  C17 UNL     1      -0.632   1.127  -0.101  1.00  0.00           C  
HETATM   30  C18 UNL     1       0.026   1.930   1.047  1.00  0.00           C  
HETATM   31  C19 UNL     1       0.725   1.010   2.031  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.961   1.307   2.200  1.00  0.00           C  
HETATM   33  C21 UNL     1       2.959   0.516   2.780  1.00  0.00           C  
HETATM   34  C22 UNL     1       2.446  -0.771   3.256  1.00  0.00           C  
HETATM   35  C23 UNL     1       1.139  -1.039   3.067  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.151  -0.193   2.451  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.794   0.530   0.629  1.00  0.00           C  
HETATM   38  O6  UNL     1      -2.051   0.561   1.756  1.00  0.00           O  
HETATM   39  N7  UNL     1      -2.560  -0.231  -0.309  1.00  0.00           N  
HETATM   40  C26 UNL     1      -3.603  -1.083  -0.844  1.00  0.00           C  
HETATM   41  C27 UNL     1      -3.508  -2.203   0.155  1.00  0.00           C  
HETATM   42  C28 UNL     1      -3.551  -3.464  -0.663  1.00  0.00           C  
HETATM   43  C29 UNL     1      -4.785  -3.892  -1.245  1.00  0.00           C  
HETATM   44  N8  UNL     1      -5.844  -4.400  -0.375  1.00  0.00           N  
HETATM   45  C30 UNL     1      -5.864  -5.701  -0.203  1.00  0.00           C  
HETATM   46  N9  UNL     1      -6.865  -6.296   0.669  1.00  0.00           N  
HETATM   47  N10 UNL     1      -4.924  -6.489  -0.879  1.00  0.00           N  
HETATM   48  C31 UNL     1      -4.751  -0.200  -1.020  1.00  0.00           C  
HETATM   49  O7  UNL     1      -4.815   0.587  -2.018  1.00  0.00           O  
HETATM   50  N11 UNL     1      -5.813  -0.176  -0.119  1.00  0.00           N  
HETATM   51  C32 UNL     1      -6.875   0.793  -0.083  1.00  0.00           C  
HETATM   52  C33 UNL     1      -6.164   2.100  -0.619  1.00  0.00           C  
HETATM   53  C34 UNL     1      -6.987   3.244  -0.876  1.00  0.00           C  
HETATM   54  C35 UNL     1      -7.143   3.726  -2.220  1.00  0.00           C  
HETATM   55  N12 UNL     1      -7.895   4.802  -2.173  1.00  0.00           N  
HETATM   56  C36 UNL     1      -8.256   5.004  -0.900  1.00  0.00           C  
HETATM   57  C37 UNL     1      -9.051   6.061  -0.314  1.00  0.00           C  
HETATM   58  C38 UNL     1      -9.238   5.979   1.094  1.00  0.00           C  
HETATM   59  C39 UNL     1      -8.662   5.010   1.845  1.00  0.00           C  
HETATM   60  C40 UNL     1      -7.861   4.050   1.316  1.00  0.00           C  
HETATM   61  C41 UNL     1      -7.699   4.081  -0.095  1.00  0.00           C  
HETATM   62  C42 UNL     1      -8.208   0.638  -0.365  1.00  0.00           C  
HETATM   63  O8  UNL     1      -8.997   0.721  -1.370  1.00  0.00           O  
HETATM   64  O9  UNL     1      -9.023   0.175   0.804  1.00  0.00           O  
HETATM   65  H1  UNL     1      10.367   2.426   1.185  1.00  0.00           H  
HETATM   66  H2  UNL     1      11.953   3.125   0.782  1.00  0.00           H  
HETATM   67  H3  UNL     1      10.510   3.504  -0.243  1.00  0.00           H  
HETATM   68  H4  UNL     1       9.980  -0.200   0.398  1.00  0.00           H  
HETATM   69  H5  UNL     1      11.191  -1.052  -0.511  1.00  0.00           H  
HETATM   70  H6  UNL     1       8.966  -1.402  -1.274  1.00  0.00           H  
HETATM   71  H7  UNL     1      10.126  -0.797  -2.548  1.00  0.00           H  
HETATM   72  H8  UNL     1       9.176   1.632  -1.911  1.00  0.00           H  
HETATM   73  H9  UNL     1       7.793  -0.158  -0.083  1.00  0.00           H  
HETATM   74  H10 UNL     1       7.493   1.512  -0.508  1.00  0.00           H  
HETATM   75  H11 UNL     1       6.462  -0.318  -0.866  1.00  0.00           H  
HETATM   76  H12 UNL     1       4.540   1.336  -2.533  1.00  0.00           H  
HETATM   77  H13 UNL     1       3.485   0.417  -0.055  1.00  0.00           H  
HETATM   78  H14 UNL     1       5.118  -0.079   0.182  1.00  0.00           H  
HETATM   79  H15 UNL     1       4.091   1.965   1.343  1.00  0.00           H  
HETATM   80  H16 UNL     1       4.721   2.990   0.046  1.00  0.00           H  
HETATM   81  H17 UNL     1       7.265   0.719   2.480  1.00  0.00           H  
HETATM   82  H18 UNL     1       2.184   0.299  -1.204  1.00  0.00           H  
HETATM   83  H19 UNL     1       1.086  -1.780  -2.874  1.00  0.00           H  
HETATM   84  H20 UNL     1       1.354  -3.806  -1.902  1.00  0.00           H  
HETATM   85  H21 UNL     1       3.001  -3.208  -2.175  1.00  0.00           H  
HETATM   86  H22 UNL     1       1.872  -1.171   0.405  1.00  0.00           H  
HETATM   87  H23 UNL     1       3.216  -4.055   2.953  1.00  0.00           H  
HETATM   88  H24 UNL     1       3.360  -5.093   0.474  1.00  0.00           H  
HETATM   89  H25 UNL     1       0.464   0.737  -1.793  1.00  0.00           H  
HETATM   90  H26 UNL     1      -1.184   1.923  -0.665  1.00  0.00           H  
HETATM   91  H27 UNL     1       0.944   2.288   0.369  1.00  0.00           H  
HETATM   92  H28 UNL     1      -0.382   2.870   1.313  1.00  0.00           H  
HETATM   93  H29 UNL     1       2.325   2.286   1.788  1.00  0.00           H  
HETATM   94  H30 UNL     1       3.986   0.691   2.892  1.00  0.00           H  
HETATM   95  H31 UNL     1       3.265  -1.388   3.620  1.00  0.00           H  
HETATM   96  H32 UNL     1       0.752  -2.037   3.287  1.00  0.00           H  
HETATM   97  H33 UNL     1      -0.736  -0.653   2.413  1.00  0.00           H  
HETATM   98  H34 UNL     1      -3.558   0.677  -0.012  1.00  0.00           H  
HETATM   99  H35 UNL     1      -3.313  -1.512  -1.870  1.00  0.00           H  
HETATM  100  H36 UNL     1      -2.619  -2.055   0.772  1.00  0.00           H  
HETATM  101  H37 UNL     1      -4.360  -2.255   0.805  1.00  0.00           H  
HETATM  102  H38 UNL     1      -2.984  -2.998  -1.703  1.00  0.00           H  
HETATM  103  H39 UNL     1      -2.715  -4.099  -0.425  1.00  0.00           H  
HETATM  104  H40 UNL     1      -5.316  -2.935  -1.720  1.00  0.00           H  
HETATM  105  H41 UNL     1      -4.626  -4.562  -2.073  1.00  0.00           H  
HETATM  106  H42 UNL     1      -7.803  -5.986   0.708  1.00  0.00           H  
HETATM  107  H43 UNL     1      -6.625  -7.161   1.188  1.00  0.00           H  
HETATM  108  H44 UNL     1      -4.146  -6.971  -0.326  1.00  0.00           H  
HETATM  109  H45 UNL     1      -4.960  -6.590  -1.921  1.00  0.00           H  
HETATM  110  H46 UNL     1      -5.780  -0.892   0.698  1.00  0.00           H  
HETATM  111  H47 UNL     1      -6.880   1.081   1.103  1.00  0.00           H  
HETATM  112  H48 UNL     1      -5.449   2.315   0.258  1.00  0.00           H  
HETATM  113  H49 UNL     1      -5.478   1.803  -1.420  1.00  0.00           H  
HETATM  114  H50 UNL     1      -6.695   3.269  -3.083  1.00  0.00           H  
HETATM  115  H51 UNL     1      -8.168   5.373  -3.028  1.00  0.00           H  
HETATM  116  H52 UNL     1      -9.461   6.755  -0.962  1.00  0.00           H  
HETATM  117  H53 UNL     1      -9.823   6.787   1.495  1.00  0.00           H  
HETATM  118  H54 UNL     1      -8.807   5.075   2.945  1.00  0.00           H  
HETATM  119  H55 UNL     1      -7.416   3.283   1.909  1.00  0.00           H  
HETATM  120  H56 UNL     1      -8.595  -0.729   1.144  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6    7   72
CONECT    6   73   74
CONECT    7    8    8    9
CONECT    9   10   75
CONECT   10   11   16   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   14   15
CONECT   15   81
CONECT   16   17   17   18
CONECT   18   19   82
CONECT   19   20   26   83
CONECT   20   21   84   85
CONECT   21   22   22   25
CONECT   22   23   86
CONECT   23   24   24
CONECT   24   25   87
CONECT   25   88
CONECT   26   27   27   28
CONECT   28   29   89
CONECT   29   30   37   90
CONECT   30   31   91   92
CONECT   31   32   32   36
CONECT   32   33   93
CONECT   33   34   34   94
CONECT   34   35   95
CONECT   35   36   36   96
CONECT   36   97
CONECT   37   38   38   39
CONECT   39   40   98
CONECT   40   41   48   99
CONECT   41   42  100  101
CONECT   42   43  102  103
CONECT   43   44  104  105
CONECT   44   45   45
CONECT   45   46   47
CONECT   46  106  107
CONECT   47  108  109
CONECT   48   49   49   50
CONECT   50   51  110
CONECT   51   52   62  111
CONECT   52   53  112  113
CONECT   53   54   54   61
CONECT   54   55  114
CONECT   55   56  115
CONECT   56   57   57   61
CONECT   57   58  116
CONECT   58   59   59  117
CONECT   59   60  118
CONECT   60   61   61  119
CONECT   62   63   63   64
CONECT   64  120
END

HMDB0247980
     RDKit          3D
L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-ph...
120123  0  0  0  0  0  0  0  0999 V2000
   10.9911    2.7108    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623    1.3198   -0.7347 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -0.1659   -0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021   -0.4627   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    0.6527   -1.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    0.7651   -0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.7853   -2.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    1.3153   -3.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    0.3153   -1.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    0.4834   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.9212   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.9153    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.1718    1.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    3.3146    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    1.3199    2.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.6470   -2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -1.6847   -2.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.6457   -1.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -1.6346   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415   -3.0572   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -3.2709   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -2.1377    0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -2.5167    1.8653 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -3.7172    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -4.1782    0.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.1686   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -1.9850   -0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011    0.2685   -0.8455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    1.1270   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    1.9304    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    1.0104    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    1.3075    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.5163    2.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.7714    3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -1.0391    3.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -0.1925    2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.5298    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0515    0.5615    1.7558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597   -0.2305   -0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.0833   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -2.2027    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   -3.4636   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -3.8921   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -4.4003   -0.3746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8635   -5.7011   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8648   -6.2963    0.6689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243   -6.4894   -0.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -0.1997   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    0.5874   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125   -0.1756   -0.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8746    0.7929   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    2.0998   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    3.2442   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1435    3.7263   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8953    4.8017   -2.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562    5.0043   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0509    6.0606   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2383    5.9788    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6623    5.0104    1.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8606    4.0503    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985    4.0812   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2080    0.6376   -0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9966    0.7207   -1.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0229    0.1755    0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9531    3.1248    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    3.5045   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801   -0.2000    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -1.0522   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1757    1.6322   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7927   -0.1583   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5401    1.3359   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.4171   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.0788    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915    1.9650    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.9902    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650    0.7186    2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9841   -2.9983   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -4.0990   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162   -2.9352   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -4.5618   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029   -5.9863    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255   -7.1614    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -6.9708   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -6.5900   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7802   -0.8921    0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8804    1.0811    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4492    2.3150    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4785    1.8032   -1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    3.2688   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682    5.3728   -3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4614    6.7553   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8227    6.7872    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069    5.0748    2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4161    3.2833    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5950   -0.7286    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆N₁₂O₉S

Average Molecular Weight

905.05

Monoisotopic Molecular Weight

904.401392605

IUPAC Name

4-[2-amino-4-(methylsulfanyl)butanamido]-4-{[1-({1-[(1-{[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CSCCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C42H56N12O9S/c1-64-17-15-28(43)36(57)50-31(13-14-35(55)56)38(59)53-33(20-26-22-46-23-49-26)40(61)52-32(18-24-8-3-2-4-9-24)39(60)51-30(12-7-16-47-42(44)45)37(58)54-34(41(62)63)19-25-21-48-29-11-6-5-10-27(25)29/h2-6,8-11,21-23,28,30-34,48H,7,12-20,43H2,1H3,(H,46,49)(H,50,57)(H,51,60)(H,52,61)(H,53,59)(H,54,58)(H,55,56)(H,62,63)(H4,44,45,47)

InChI Key

CLUQWSRYSHBBDD-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Histidine or derivatives
Glutamic acid or derivatives
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Imidazolyl carboxylic acid derivative
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Substituted pyrrole
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Pyrrole
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Guanidine
Carboxamide group
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Carboximidamide
Azacycle
Thioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Organosulfur compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Amine
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-5.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	10.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	354.99 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	235.88 m³·mol⁻¹	ChemAxon
Polarizability	94.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	311.875	30932474
DeepCCS	[M+Na]+	285.779	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.4904 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1088.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	179.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	164.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	137.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	408.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	431.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1423.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	931.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	459.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1073.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	384.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	907.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	240.3 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- 10V, Positive-QTOF	splash10-0a4i-0000000059-581fb63d8ce2a0179376	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- 20V, Positive-QTOF	splash10-052r-0100001091-a3f05c3dece950c0ac30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- 40V, Positive-QTOF	splash10-0j4i-3900000110-29f3cf4cf2b34eb6382a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- 10V, Negative-QTOF	splash10-0udi-1000000049-6f1c96e19d782fa64b87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- 20V, Negative-QTOF	splash10-0zfv-2000001950-196eb4be958c3f0979bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- 40V, Negative-QTOF	splash10-000i-3491211110-29693913847259791b69	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16490583

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13518105

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)- (HMDB0247980)

MOL for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

3D MOL for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

3D SDF for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

3D-SDF for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

PDB for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

3D PDB for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

SMILES for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

INCHI for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

Structure for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

3D Structure for HMDB0247980 (L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra