Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:17:41 UTC

Update Date

2021-09-26 23:17:12 UTC

HMDB ID

HMDB0259585

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-

Description

Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-, also known as 3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoate, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betas)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- 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

  Mrv1652309122100182D          

 31 32  0  0  0  0            999 V2000
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0259585
     RDKit          3D
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
 65 66  0  0  0  0  0  0  0  0999 V2000
   -6.6124    1.9432   -3.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600    0.9670   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122    0.4416   -2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.3534   -2.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -0.9217   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -0.6330   -0.3622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.3180    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.6603    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200   -0.2461    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328   -1.4566    2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.3469    3.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.6812    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -2.0046    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -2.9773    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -2.5365    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -1.2066    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.2924    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    1.1209    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.5491    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    1.0126   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.7027    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.1825   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.1765    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.7203   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    0.2422   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -0.2736   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -0.7274    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.2042    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976   -1.2439   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7991   -0.8116   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -0.3279   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    0.9141   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.0485   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.0400   -3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -1.5575   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -1.5039   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.2116    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    1.5050    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.3230    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    0.6510    4.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -2.4090    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -4.0221    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -3.2558    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.9567    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    1.7712    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.4503   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.4654    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    2.6850    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    1.3532   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.0326   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.6108    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    2.7992   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.9134   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.1318   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.1260    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.8428   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -1.6829    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.9505   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    0.5990    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    1.1948   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884   -0.6772    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -1.5301    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.6093   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -0.8427   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.0008   -2.6699 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  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 12  1  0
 31 26  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

  Mrv1652309122100182D          

 31 32  0  0  0  0            999 V2000
   -4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259585

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCSC(CC(O)=O)C1=CC=CC=C1CCCCCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O4S/c27-25(28)18-19-31-24(20-26(29)30)23-17-11-10-16-22(23)15-9-4-2-1-3-6-12-21-13-7-5-8-14-21/h5,7-8,10-11,13-14,16-17,24H,1-4,6,9,12,15,18-20H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
QTZPRMCKSZATQD-UHFFFAOYSA-N

> <FORMULA>
C26H34O4S

> <MOLECULAR_WEIGHT>
442.61

> <EXACT_MASS>
442.217780749

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.12829453540354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
7.330252567333334

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.7709203128288555

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.083758935856467

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
126.83429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259585
     RDKit          3D
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
 65 66  0  0  0  0  0  0  0  0999 V2000
   -6.6124    1.9432   -3.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600    0.9670   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122    0.4416   -2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.3534   -2.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -0.9217   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -0.6330   -0.3622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.3180    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.6603    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200   -0.2461    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328   -1.4566    2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.3469    3.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.6812    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -2.0046    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -2.9773    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -2.5365    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -1.2066    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.2924    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    1.1209    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.5491    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    1.0126   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.7027    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.1825   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.1765    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.7203   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    0.2422   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -0.2736   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -0.7274    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.2042    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976   -1.2439   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7991   -0.8116   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -0.3279   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    0.9141   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.0485   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.0400   -3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -1.5575   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -1.5039   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.2116    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    1.5050    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.3230    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    0.6510    4.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -2.4090    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -4.0221    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -3.2558    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.9567    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    1.7712    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.4503   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.4654    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    2.6850    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    1.3532   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.0326   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.6108    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    2.7992   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.9134   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.1318   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.1260    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.8428   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -1.6829    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.9505   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    0.5990    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    1.1948   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884   -0.6772    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -1.5301    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.6093   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -0.8427   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.0008   -2.6699 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  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 12  1  0
 31 26  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       9.336 -11.550   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336 -16.170   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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0259585
HETATM    1  O1  UNL     1      -6.612   1.943  -3.693  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.460   0.967  -2.936  1.00  0.00           C  
HETATM    3  O2  UNL     1      -7.512   0.442  -2.215  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.080   0.353  -2.811  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.185  -0.922  -1.976  1.00  0.00           C  
HETATM    6  S1  UNL     1      -5.838  -0.633  -0.362  1.00  0.00           S  
HETATM    7  C4  UNL     1      -4.705   0.318   0.770  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.605   0.660   1.895  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.320  -0.246   2.736  1.00  0.00           C  
HETATM   10  O3  UNL     1      -6.433  -1.457   2.678  1.00  0.00           O  
HETATM   11  O4  UNL     1      -7.030   0.347   3.862  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.631  -0.681   1.050  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.925  -2.005   1.278  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.951  -2.977   1.488  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.664  -2.537   1.453  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.309  -1.207   1.220  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.279  -0.292   1.017  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.010   1.121   0.739  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.610   1.549   0.779  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.417   1.013  -0.143  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.741   1.703   0.171  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.963   1.182  -0.480  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.269  -0.176   0.074  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.557  -0.720  -0.469  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.674   0.242  -0.228  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.021  -0.274  -0.579  1.00  0.00           C  
HETATM   27  C22 UNL     1       7.871  -0.727   0.462  1.00  0.00           C  
HETATM   28  C23 UNL     1       9.139  -1.204   0.218  1.00  0.00           C  
HETATM   29  C24 UNL     1       9.598  -1.244  -1.075  1.00  0.00           C  
HETATM   30  C25 UNL     1       8.799  -0.812  -2.118  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.509  -0.328  -1.858  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.838   0.914  -1.363  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.337   1.049  -2.438  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.796   0.040  -3.821  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.945  -1.558  -2.526  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.249  -1.504  -1.997  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.345   1.212   0.278  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.121   1.505   2.522  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.454   1.323   1.407  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.388   0.651   4.612  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.931  -2.409   1.237  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.205  -4.022   1.654  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.844  -3.256   1.602  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.240  -0.957   1.279  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.537   1.771   1.547  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.439   1.450  -0.255  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.173   1.465   1.838  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.572   2.685   0.654  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.168   1.353  -1.235  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.579  -0.033  -0.214  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.912   1.611   1.291  1.00  0.00           H  
HETATM   52  H21 UNL     1       1.645   2.799  -0.019  1.00  0.00           H  
HETATM   53  H22 UNL     1       3.803   1.913  -0.279  1.00  0.00           H  
HETATM   54  H23 UNL     1       2.878   1.132  -1.591  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.293  -0.126   1.192  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.408  -0.843  -0.158  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.787  -1.683   0.010  1.00  0.00           H  
HETATM   58  H27 UNL     1       4.423  -0.951  -1.556  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.714   0.599   0.832  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.526   1.195  -0.839  1.00  0.00           H  
HETATM   61  H30 UNL     1       7.488  -0.677   1.464  1.00  0.00           H  
HETATM   62  H31 UNL     1       9.789  -1.530   1.034  1.00  0.00           H  
HETATM   63  H32 UNL     1      10.594  -1.609  -1.318  1.00  0.00           H  
HETATM   64  H33 UNL     1       9.126  -0.843  -3.120  1.00  0.00           H  
HETATM   65  H34 UNL     1       6.883  -0.001  -2.670  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7
CONECT    7    8   12   37
CONECT    8    9   38   39
CONECT    9   10   10   11
CONECT   11   40
CONECT   12   13   13   17
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18
CONECT   18   19   45   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   24   55   56
CONECT   24   25   57   58
CONECT   25   26   59   60
CONECT   26   27   27   31
CONECT   27   28   61
CONECT   28   29   29   62
CONECT   29   30   63
CONECT   30   31   31   64
CONECT   31   65
END

HMDB0259585
     RDKit          3D
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
 65 66  0  0  0  0  0  0  0  0999 V2000
   -6.6124    1.9432   -3.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4600    0.9670   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5122    0.4416   -2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.3534   -2.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851   -0.9217   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -0.6330   -0.3622 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7047    0.3180    0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048    0.6603    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200   -0.2461    2.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4328   -1.4566    2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.3469    3.8617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306   -0.6812    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -2.0046    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -2.9773    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -2.5365    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -1.2066    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.2924    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    1.1209    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.5491    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    1.0126   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    1.7027    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    1.1825   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2686   -0.1765    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -0.7203   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743    0.2422   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -0.2736   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -0.7274    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1392   -1.2042    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976   -1.2439   -1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7991   -0.8116   -2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5095   -0.3279   -1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8383    0.9141   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    1.0485   -2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958    0.0400   -3.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -1.5575   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -1.5039   -1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    1.2116    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    1.5050    2.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.3230    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3876    0.6510    4.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315   -2.4090    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -4.0221    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -3.2558    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.9567    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    1.7712    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.4503   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.4654    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    2.6850    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    1.3532   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.0326   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.6108    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451    2.7992   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.9134   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.1318   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.1260    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.8428   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -1.6829    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.9505   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7136    0.5990    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    1.1948   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884   -0.6772    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7894   -1.5301    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -1.6093   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -0.8427   -3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -0.0008   -2.6699 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  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 17 12  1  0
 31 26  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[(2-Carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoate	HMDB
3-[(2-Carboxyethyl)sulphanyl]-3-[2-(8-phenyloctyl)phenyl]propanoate	HMDB
3-[(2-Carboxyethyl)sulphanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid	HMDB

Chemical Formula

C₂₆H₃₄O₄S

Average Molecular Weight

442.61

Monoisotopic Molecular Weight

442.217780749

IUPAC Name

3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

Traditional Name

3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCSC(CC(O)=O)C1=CC=CC=C1CCCCCCCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C26H34O4S/c27-25(28)18-19-31-24(20-26(29)30)23-17-11-10-16-22(23)15-9-4-2-1-3-6-12-21-13-7-5-8-14-21/h5,7-8,10-11,13-14,16-17,24H,1-4,6,9,12,15,18-20H2,(H,27,28)(H,29,30)

InChI Key

QTZPRMCKSZATQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Organooxygen compound
Organic oxide
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
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	5.19	ALOGPS
logP	7.33	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	126.83 m³·mol⁻¹	ChemAxon
Polarizability	51.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	206.602	30932474
DeepCCS	[M-H]-	204.244	30932474
DeepCCS	[M-2H]-	237.806	30932474
DeepCCS	[M+Na]+	213.033	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-	OC(=O)CCSC(CC(O)=O)C1=CC=CC=C1CCCCCCCCC1=CC=CC=C1	4806.8	Standard polar	33892256
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-	OC(=O)CCSC(CC(O)=O)C1=CC=CC=C1CCCCCCCCC1=CC=CC=C1	3416.9	Standard non polar	33892256
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-	OC(=O)CCSC(CC(O)=O)C1=CC=CC=C1CCCCCCCCC1=CC=CC=C1	3542.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00nu-1329000000-d774e2edd4d2f9d57bf5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

7979178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9803418

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 Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- (HMDB0259585)

MOL for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D MOL for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D SDF for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D-SDF for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

PDB for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D PDB for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

SMILES for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

INCHI for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

Structure for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D Structure for HMDB0259585 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra