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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:37:30 UTC

Update Date

2021-09-26 22:52:14 UTC

HMDB ID

HMDB0244471

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid

Description

7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-[(2-benzyl-3-sulfanylpropanoyl)amino]heptanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 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

HMDB0244471
     RDKit          3D
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.4010   -1.2730    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -0.1556    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.9823    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.1053    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -1.4787    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -1.5524    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -1.0967   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.3030   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.3845   -2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.0312   -1.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.7638   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.7658    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.3993    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.3937    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.0770    0.7696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.3526   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    0.0010   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -1.3141   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -1.6113    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670   -0.6018    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527    0.7072    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    0.9851    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    1.7646    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.4904   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656    0.3514    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890   -2.0843   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.0667    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -1.1127    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -2.6622    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.3887   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -1.7753   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.0859   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.5730   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.4202   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -0.3289   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.7977   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.6283    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.3987    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.1279    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    3.6380    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.3776   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.3027   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.0765   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.6366    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -0.8356    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    1.4766    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    2.0340    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END


  Mrv1652309102123372D          

 22 22  0  0  0  0            999 V2000
   -3.5209    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.6026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    0.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    1.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574    2.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244471

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCCCCNC(=O)C(CS)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)

> <INCHI_KEY>
KJVKOEVEFLXJES-UHFFFAOYSA-N

> <FORMULA>
C17H25NO3S

> <MOLECULAR_WEIGHT>
323.45

> <EXACT_MASS>
323.155514843

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5905377185846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-benzyl-3-sulfanylpropanamido)heptanoic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.3232439846666666

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.090624946565919

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471862568896366

> <JCHEM_PKA_STRONGEST_BASIC>
-1.38835609573457

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
90.40529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(2-benzyl-3-sulfanylpropanamido)heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244471
     RDKit          3D
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.4010   -1.2730    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -0.1556    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.9823    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.1053    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -1.4787    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -1.5524    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -1.0967   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.3030   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.3845   -2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.0312   -1.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.7638   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.7658    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.3993    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.3937    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.0770    0.7696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.3526   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    0.0010   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -1.3141   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -1.6113    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670   -0.6018    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527    0.7072    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    0.9851    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    1.7646    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.4904   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656    0.3514    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890   -2.0843   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.0667    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -1.1127    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -2.6622    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.3887   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -1.7753   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.0859   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.5730   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.4202   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -0.3289   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.7977   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.6283    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.3987    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.1279    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    3.6380    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.3776   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.3027   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.0765   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.6366    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -0.8356    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    1.4766    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    2.0340    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.572   2.842   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.408   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.953   3.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.662   1.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.826   0.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.281   1.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.207   1.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.043   2.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -0.170   4.858   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       0.413   1.834   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.704   0.321   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.577   2.842   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.032   2.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.196   3.346   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.651   2.842   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.815   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.270   3.346   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.435   4.354   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.890   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.054   4.858   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.181   2.338   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0244471
HETATM    1  O1  UNL     1       7.401  -1.273   0.068  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.853  -0.156   0.097  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.622   0.982   0.038  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.353  -0.105   0.198  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.783  -1.479   0.246  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.318  -1.552   0.368  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.399  -1.097  -0.667  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.375   0.303  -1.144  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.185   0.384  -2.154  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.028   0.031  -1.481  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.509   0.764  -0.394  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.117   1.766   0.023  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.781   0.399   0.324  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.985   1.394   1.425  1.00  0.00           C  
HETATM   15  S1  UNL     1      -2.105   3.077   0.770  1.00  0.00           S  
HETATM   16  C11 UNL     1      -2.898   0.353  -0.649  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.214   0.001  -0.122  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.662  -1.314  -0.019  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.908  -1.611   0.476  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.767  -0.602   0.894  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.353   0.707   0.805  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.082   0.985   0.298  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.317   1.765   0.634  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.924   0.490  -0.583  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.166   0.351   1.213  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.089  -2.084  -0.663  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.226  -2.067   1.112  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.047  -1.113   1.393  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.066  -2.662   0.564  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.327  -1.389  -0.377  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.550  -1.775  -1.588  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.247   1.086  -0.419  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.226   0.573  -1.828  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.156   1.420  -2.548  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.456  -0.329  -2.954  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.563  -0.798  -1.817  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.549  -0.628   0.735  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.155   1.399   2.160  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.896   1.128   2.031  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.320   3.638   1.229  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.991   1.378  -1.110  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.600  -0.303  -1.509  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.976  -2.076  -0.350  1.00  0.00           H  
HETATM   44  H22 UNL     1      -6.236  -2.637   0.547  1.00  0.00           H  
HETATM   45  H23 UNL     1      -7.760  -0.836   1.289  1.00  0.00           H  
HETATM   46  H24 UNL     1      -7.036   1.477   1.135  1.00  0.00           H  
HETATM   47  H25 UNL     1      -4.831   2.034   0.256  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36
CONECT   11   12   12   13
CONECT   13   14   16   37
CONECT   14   15   38   39
CONECT   15   40
CONECT   16   17   41   42
CONECT   17   18   18   22
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   47
END

HMDB0244471
     RDKit          3D
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.4010   -1.2730    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -0.1556    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.9823    0.0376 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -0.1053    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -1.4787    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184   -1.5524    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -1.0967   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    0.3030   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.3845   -2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.0312   -1.4808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    0.7638   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    1.7658    0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.3993    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.3937    1.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    3.0770    0.7696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.3526   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141    0.0010   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -1.3141   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -1.6113    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7670   -0.6018    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527    0.7072    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0815    0.9851    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172    1.7646    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.4904   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656    0.3514    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890   -2.0843   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.0667    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -1.1127    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -2.6622    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -1.3887   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -1.7753   -1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.0859   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.5730   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.4202   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559   -0.3289   -2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -0.7977   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -0.6283    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.3987    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    1.1279    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    3.6380    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    1.3776   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6005   -0.3027   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -2.0765   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.6366    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7596   -0.8356    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0356    1.4766    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    2.0340    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoate	Generator
7-[(2-Benzyl-3-sulphanylpropanoyl)amino]heptanoate	Generator
7-[(2-Benzyl-3-sulphanylpropanoyl)amino]heptanoic acid	Generator
7-[(2-Benzyl-1-hydroxy-3-sulfanylpropylidene)amino]heptanoate	HMDB
7-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]heptanoate	HMDB
7-[(2-Benzyl-1-hydroxy-3-sulphanylpropylidene)amino]heptanoic acid	HMDB
7-((2-(Mercaptomethyl)-1-oxo-3-phenylpropyl)amino)heptanoic acid	HMDB

Chemical Formula

C₁₇H₂₅NO₃S

Average Molecular Weight

323.45

Monoisotopic Molecular Weight

323.155514843

IUPAC Name

7-(2-benzyl-3-sulfanylpropanamido)heptanoic acid

Traditional Name

7-(2-benzyl-3-sulfanylpropanamido)heptanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCNC(=O)C(CS)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)

InChI Key

KJVKOEVEFLXJES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Monocyclic benzene moiety
Fatty amide
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkylthiol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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)

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	3.35	ALOGPS
logP	3.32	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	90.41 m³·mol⁻¹	ChemAxon
Polarizability	36.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	183.726	30932474
DeepCCS	[M-H]-	181.368	30932474
DeepCCS	[M-2H]-	214.255	30932474
DeepCCS	[M+Na]+	189.819	30932474
AllCCS	[M+H]+	173.9	32859911
AllCCS	[M+H-H2O]+	171.2	32859911
AllCCS	[M+NH4]+	176.3	32859911
AllCCS	[M+Na]+	177.0	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	177.6	32859911
AllCCS	[M+HCOO]-	178.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.1721 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2861.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	354.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	608.9 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	672.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	88.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1373.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	508.0 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	1549.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	256.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.3 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	33.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid	OC(=O)CCCCCCNC(=O)C(CS)CC1=CC=CC=C1	4201.4	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid	OC(=O)CCCCCCNC(=O)C(CS)CC1=CC=CC=C1	2563.5	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid	OC(=O)CCCCCCNC(=O)C(CS)CC1=CC=CC=C1	2731.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCNC(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1	2873.5	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCNC(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1	2779.2	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCNC(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1	3298.4	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C	2738.7	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C	2657.9	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C	3309.1	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #3	C[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCCCCCC(=O)O)[Si](C)(C)C	2877.0	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #3	C[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCCCCCC(=O)O)[Si](C)(C)C	2813.3	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TMS,isomer #3	C[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCCCCCC(=O)O)[Si](C)(C)C	3425.0	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C	2842.6	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C	2825.2	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS[Si](C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C	3151.3	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCNC(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1	3364.6	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCNC(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1	3191.2	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCNC(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1	3447.5	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3233.4	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3054.6	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3437.7	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCCCCCC(=O)O)[Si](C)(C)C(C)(C)C	3370.3	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCCCCCC(=O)O)[Si](C)(C)C(C)(C)C	3191.0	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)SCC(CC1=CC=CC=C1)C(=O)N(CCCCCCC(=O)O)[Si](C)(C)C(C)(C)C	3549.2	Standard polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3575.3	Semi standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3384.9	Standard non polar	33892256
7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCN(C(=O)C(CS[Si](C)(C)C(C)(C)C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3384.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-7950000000-7f356baffb6fcb651517	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 10V, Positive-QTOF	splash10-0kmi-2709000000-b48ba1d5e66594fecadb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 20V, Positive-QTOF	splash10-0007-6900000000-c3ea6bfe7d2fa09afb3b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 40V, Positive-QTOF	splash10-0006-9500000000-5ee2f167e18e961979c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 10V, Negative-QTOF	splash10-00di-0009000000-b46558d3d823bc1959d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 20V, Negative-QTOF	splash10-00c3-5396000000-cf877a08b9d6ab03ddbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid 40V, Negative-QTOF	splash10-0006-9820000000-9cae3af66f38557a4a57	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

114757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129608

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 7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid (HMDB0244471)

MOL for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D MOL for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D SDF for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D-SDF for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

PDB for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D PDB for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

SMILES for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

INCHI for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

Structure for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

3D Structure for HMDB0244471 (7-[(2-Benzyl-3-sulfanylpropanoyl)amino]heptanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra