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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:28:09 UTC

Update Date

2021-09-26 23:11:37 UTC

HMDB ID

HMDB0256152

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester

Description

3-[(2-amino-4-methylpentyl)disulfanyl]-2-benzyl-N-[2-(benzyloxy)-2-oxoethyl]propanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 3-[(2-amino-4-methylpentyl)disulfanyl]-2-benzyl-N-[2-(benzyloxy)-2-oxoethyl]propanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester 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


  Mrv1652309112118282D          

 32 33  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  5 32  1  0  0  0  0
M  END

HMDB0256152
     RDKit          3D
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester
 66 67  0  0  0  0  0  0  0  0999 V2000
   -6.3483    1.5419    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    1.9369    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    3.4270   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.5005    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.0201    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -0.4586    1.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.1836    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.8892    1.7651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -3.1483    0.1097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -3.3829   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -2.3827   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.9844   -2.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.3879   -2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -2.2696   -2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -1.7305   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -0.3829   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.4754   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.0181   -2.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2655   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.1050   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.4615   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.6595    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -1.1460    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -1.4831   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418   -0.3736    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190    0.0160   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    0.9141    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    1.9672   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    2.8349    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0141    2.7304    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    1.6790    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    0.8195    1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927    2.2698    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    0.5248    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.5686    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615    1.4020   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    3.6321   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    3.9625    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    3.8065   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    1.8904    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.0463    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.5600    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.5298    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.2973    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    0.1998    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.3902    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -4.4079   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -3.6333    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.9842   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.3735   -3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -2.9317   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -3.3368   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -2.3916   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.0543   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    1.5445   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.6464   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.1176   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -2.7597    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.1273    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.5517   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -0.8492   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    2.0454   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    3.6353   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    3.4316    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629    1.5542    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778   -0.0065    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 18 13  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END


  Mrv1652309112118282D          

 32 33  0  0  0  0            999 V2000
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256152

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O3S2/c1-19(2)13-23(26)18-32-31-17-22(14-20-9-5-3-6-10-20)25(29)27-15-24(28)30-16-21-11-7-4-8-12-21/h3-12,19,22-23H,13-18,26H2,1-2H3,(H,27,29)

> <INCHI_KEY>
AOAAKTIWWOEKKS-UHFFFAOYSA-N

> <FORMULA>
C25H34N2O3S2

> <MOLECULAR_WEIGHT>
474.68

> <EXACT_MASS>
474.201085311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.62602702174998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl 2-(2-{[(2-amino-4-methylpentyl)disulfanyl]methyl}-3-phenylpropanamido)acetate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.545045997333333

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.648326000461296

> <JCHEM_PKA_STRONGEST_BASIC>
9.898809383569665

> <JCHEM_POLAR_SURFACE_AREA>
81.42

> <JCHEM_REFRACTIVITY>
135.4839

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl (2-{[(2-amino-4-methylpentyl)disulfanyl]methyl}-3-phenylpropanamido)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256152
     RDKit          3D
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester
 66 67  0  0  0  0  0  0  0  0999 V2000
   -6.3483    1.5419    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    1.9369    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    3.4270   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.5005    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.0201    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -0.4586    1.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.1836    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.8892    1.7651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -3.1483    0.1097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -3.3829   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -2.3827   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.9844   -2.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.3879   -2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -2.2696   -2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -1.7305   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -0.3829   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.4754   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.0181   -2.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2655   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.1050   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.4615   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.6595    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -1.1460    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -1.4831   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418   -0.3736    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190    0.0160   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    0.9141    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    1.9672   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    2.8349    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0141    2.7304    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    1.6790    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    0.8195    1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927    2.2698    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    0.5248    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.5686    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615    1.4020   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    3.6321   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    3.9625    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    3.8065   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    1.8904    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.0463    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.5600    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.5298    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.2973    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    0.1998    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.3902    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -4.4079   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -3.6333    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.9842   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.3735   -3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -2.9317   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -3.3368   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -2.3916   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.0543   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    1.5445   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.6464   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.1176   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -2.7597    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.1273    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.5517   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -0.8492   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    2.0454   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    3.6353   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    3.4316    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629    1.5542    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778   -0.0065    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 18 13  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
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                                  
HETATM    1  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      13.337 -16.940   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      14.670 -16.170   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      20.005 -16.170   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.669 -18.480   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32    5                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0256152
HETATM    1  C1  UNL     1      -6.348   1.542   1.228  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.301   1.937   0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.376   3.427  -0.032  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.958   1.501   0.737  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.828   0.020   0.976  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.789  -0.459   1.934  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.387  -0.184   1.441  1.00  0.00           C  
HETATM    8  S1  UNL     1      -2.013  -1.889   1.765  1.00  0.00           S  
HETATM    9  S2  UNL     1      -1.952  -3.148   0.110  1.00  0.00           S  
HETATM   10  C7  UNL     1      -0.411  -3.383  -0.695  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.135  -2.383  -1.581  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.581  -1.984  -2.801  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.904  -1.388  -2.766  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.001  -2.270  -2.712  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.268  -1.731  -2.714  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.527  -0.383  -2.765  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.435   0.475  -2.819  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.160  -0.018  -2.820  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.953  -1.265  -0.965  1.00  0.00           C  
HETATM   20  O1  UNL     1       0.522  -0.105  -1.326  1.00  0.00           O  
HETATM   21  N2  UNL     1       2.030  -1.462  -0.142  1.00  0.00           N  
HETATM   22  C17 UNL     1       3.128  -1.660   0.696  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.380  -1.146   0.009  1.00  0.00           C  
HETATM   24  O2  UNL     1       4.478  -1.483  -1.227  1.00  0.00           O  
HETATM   25  O3  UNL     1       5.342  -0.374   0.606  1.00  0.00           O  
HETATM   26  C19 UNL     1       6.419   0.016  -0.253  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.320   0.914   0.484  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.948   1.967  -0.213  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.760   2.835   0.432  1.00  0.00           C  
HETATM   30  C23 UNL     1       9.014   2.730   1.803  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.388   1.679   2.493  1.00  0.00           C  
HETATM   32  C25 UNL     1       7.574   0.820   1.822  1.00  0.00           C  
HETATM   33  H1  UNL     1      -7.193   2.270   1.225  1.00  0.00           H  
HETATM   34  H2  UNL     1      -6.708   0.525   1.014  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.907   1.569   2.239  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.562   1.402  -0.742  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.916   3.632  -0.992  1.00  0.00           H  
HETATM   38  H6  UNL     1      -5.885   3.963   0.794  1.00  0.00           H  
HETATM   39  H7  UNL     1      -4.323   3.806  -0.134  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.186   1.890   0.011  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.715   2.046   1.695  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.988  -0.560   0.052  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.399  -0.530   2.874  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.262  -1.297   1.603  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.717   0.200   0.657  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.225   0.390   2.403  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.387  -4.408  -1.235  1.00  0.00           H  
HETATM   48  H16 UNL     1       0.342  -3.633   0.158  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.079  -2.984  -2.065  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.141  -1.373  -3.424  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.673  -2.932  -3.443  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.862  -3.337  -2.684  1.00  0.00           H  
HETATM   53  H21 UNL     1      -5.143  -2.392  -2.673  1.00  0.00           H  
HETATM   54  H22 UNL     1      -5.536   0.054  -2.766  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.574   1.545  -2.874  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.296   0.646  -2.900  1.00  0.00           H  
HETATM   57  H25 UNL     1       2.232  -0.118  -0.100  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.249  -2.760   0.905  1.00  0.00           H  
HETATM   59  H27 UNL     1       3.076  -1.127   1.675  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.943   0.552  -1.098  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.952  -0.849  -0.676  1.00  0.00           H  
HETATM   62  H30 UNL     1       7.750   2.045  -1.266  1.00  0.00           H  
HETATM   63  H31 UNL     1       9.232   3.635  -0.106  1.00  0.00           H  
HETATM   64  H32 UNL     1       9.664   3.432   2.303  1.00  0.00           H  
HETATM   65  H33 UNL     1       8.563   1.554   3.545  1.00  0.00           H  
HETATM   66  H34 UNL     1       7.078  -0.006   2.364  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43   44
CONECT    7    8   45   46
CONECT    8    9
CONECT    9   10
CONECT   10   11   47   48
CONECT   11   12   19   49
CONECT   12   13   50   51
CONECT   13   14   14   18
CONECT   14   15   52
CONECT   15   16   16   53
CONECT   16   17   54
CONECT   17   18   18   55
CONECT   18   56
CONECT   19   20   20   21
CONECT   21   22   57
CONECT   22   23   58   59
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   60   61
CONECT   27   28   28   32
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   31   64
CONECT   31   32   32   65
CONECT   32   66
END

HMDB0256152
     RDKit          3D
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester
 66 67  0  0  0  0  0  0  0  0999 V2000
   -6.3483    1.5419    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    1.9369    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    3.4270   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    1.5005    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8281    0.0201    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -0.4586    1.9338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.1836    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.8892    1.7651 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -3.1483    0.1097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106   -3.3829   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -2.3827   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.9844   -2.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.3879   -2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -2.2696   -2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -1.7305   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -0.3829   -2.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348    0.4754   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.0181   -2.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -1.2655   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -0.1050   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.4615   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -1.6595    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3797   -1.1460    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -1.4831   -1.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418   -0.3736    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4190    0.0160   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    0.9141    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    1.9672   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7602    2.8349    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0141    2.7304    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882    1.6790    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5744    0.8195    1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927    2.2698    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    0.5248    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070    1.5686    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5615    1.4020   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    3.6321   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848    3.9625    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234    3.8065   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    1.8904    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    2.0463    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -0.5600    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.5298    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.2973    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    0.1998    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    0.3902    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -4.4079   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421   -3.6333    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.9842   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412   -1.3735   -3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -2.9317   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -3.3368   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -2.3916   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.0543   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5740    1.5445   -2.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.6464   -2.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -0.1176   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494   -2.7597    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.1273    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    0.5517   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -0.8492   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    2.0454   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318    3.6353   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    3.4316    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629    1.5542    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778   -0.0065    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 18 13  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(2-Amino-4-methylpentyl)disulfanyl]-2-benzyl-N-[2-(benzyloxy)-2-oxoethyl]propanimidate	Generator
3-[(2-Amino-4-methylpentyl)disulphanyl]-2-benzyl-N-[2-(benzyloxy)-2-oxoethyl]propanimidate	Generator
3-[(2-Amino-4-methylpentyl)disulphanyl]-2-benzyl-N-[2-(benzyloxy)-2-oxoethyl]propanimidic acid	Generator
PC 12 Ester	MeSH
PC-12 Ester	MeSH

Chemical Formula

C₂₅H₃₄N₂O₃S₂

Average Molecular Weight

474.68

Monoisotopic Molecular Weight

474.201085311

IUPAC Name

benzyl 2-(2-{[(2-amino-4-methylpentyl)disulfanyl]methyl}-3-phenylpropanamido)acetate

Traditional Name

benzyl (2-{[(2-amino-4-methylpentyl)disulfanyl]methyl}-3-phenylpropanamido)acetate

CAS Registry Number

Not Available

SMILES

CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C25H34N2O3S2/c1-19(2)13-23(26)18-32-31-17-22(14-20-9-5-3-6-10-20)25(29)27-15-24(28)30-16-21-11-7-4-8-12-21/h3-12,19,22-23H,13-18,26H2,1-2H3,(H,27,29)

InChI Key

AOAAKTIWWOEKKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Benzyloxycarbonyl
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Carboxamide group
Carboxylic acid ester
Dialkyldisulfide
Organic disulfide
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Sulfenyl compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur compound
Primary amine
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.45	ALOGPS
logP	4.55	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.42 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	135.48 m³·mol⁻¹	ChemAxon
Polarizability	52.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.66	30932474
DeepCCS	[M-H]-	209.244	30932474
DeepCCS	[M-2H]-	243.981	30932474
DeepCCS	[M+Na]+	220.272	30932474
AllCCS	[M+H]+	216.5	32859911
AllCCS	[M+H-H2O]+	214.7	32859911
AllCCS	[M+NH4]+	218.1	32859911
AllCCS	[M+Na]+	218.6	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	204.1	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1	4116.1	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1	3457.1	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1	3680.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N[Si](C)(C)C	3779.6	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N[Si](C)(C)C	3400.1	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N[Si](C)(C)C	4840.2	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TMS,isomer #2	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3657.2	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TMS,isomer #2	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	3453.6	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TMS,isomer #2	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C	5045.1	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3680.3	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3403.6	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4549.2	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TMS,isomer #2	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3801.4	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TMS,isomer #2	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3467.8	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TMS,isomer #2	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	4633.6	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,3TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3764.1	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,3TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3506.2	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,3TMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4377.7	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	3967.9	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	3559.5	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C	4842.4	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TBDMS,isomer #2	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3864.0	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TBDMS,isomer #2	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3619.3	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,1TBDMS,isomer #2	CC(C)CC(N)CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5051.5	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4066.0	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3721.3	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4624.1	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TBDMS,isomer #2	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4188.8	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TBDMS,isomer #2	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.8	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,2TBDMS,isomer #2	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4629.4	Standard polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,3TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4381.7	Semi standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,3TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3957.4	Standard non polar	33892256
N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester,3TBDMS,isomer #1	CC(C)CC(CSSCC(CC1=CC=CC=C1)C(=O)N(CC(=O)OCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4460.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9101000000-05de63aed5df318459c9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

2300504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036508

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 N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester (HMDB0256152)

MOL for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

3D MOL for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

3D SDF for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

3D-SDF for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

PDB for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

3D PDB for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

SMILES for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

INCHI for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

Structure for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

3D Structure for HMDB0256152 (N-(2-Benzyl-3-((2-amino-4-methylpentyl)dithio)-1-oxopropyl)glycine benzyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra