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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:14:11 UTC

Update Date

2021-09-26 23:09:03 UTC

HMDB ID

HMDB0254788

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid

Description

3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid, also known as MK886 or MK-886 sodium salt, belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Based on a literature review a significant number of articles have been published on 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic 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


  Mrv1652309112116142D          

 32 34  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    4.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    5.4274    0.0000 Cl  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  2  0  0  0  0
  5  6  1  0  0  0  0
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 11 12  2  0  0  0  0
  6 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
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 11 18  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0254788
     RDKit          3D
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2...
 66 68  0  0  0  0  0  0  0  0999 V2000
    5.7333   -0.3040    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -0.8492   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   -0.5332   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.2040   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    1.1691   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.7619   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.9782   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.3921   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.0016   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -0.9103   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.6537   -0.3184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.2601    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -2.7260    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -2.9227    2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.7832    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4007    0.0715   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.3043   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.6776   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.6646   -2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -0.2338   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    0.1060   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -0.5446   -2.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    1.3250   -0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    2.6917   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    3.3631    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    3.8485    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    4.4944    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.6832    3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    5.5137    4.5989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.4444   -2.7870    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -1.9600    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3332   -5.1497    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -5.1991    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.9922   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -0.7055    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0904   -2.4994   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.7810   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -1.7937   -3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004   -1.2247   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 26  1  0
 24  7  1  0
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  9 42  1  0
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 32 66  1  0
M  END


  Mrv1652309112116142D          

 32 34  0  0  0  0            999 V2000
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124   -0.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC2=C(C=C1)N(CC1=CC=C(Cl)C=C1)C(CC(C)(C)C(O)=O)=C2SC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

> <INCHI_KEY>
QAOAOVKBIIKRNL-UHFFFAOYSA-N

> <FORMULA>
C27H34ClNO2S

> <MOLECULAR_WEIGHT>
472.08

> <EXACT_MASS>
471.1998782

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.50519049036899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
8.185464910333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.431989832829901

> <JCHEM_POLAR_SURFACE_AREA>
42.230000000000004

> <JCHEM_REFRACTIVITY>
137.37709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-isopropylindol-2-yl]-2,2-dimethylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254788
     RDKit          3D
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2...
 66 68  0  0  0  0  0  0  0  0999 V2000
    5.7333   -0.3040    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -0.8492   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   -0.5332   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.2040   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    1.1691   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.7619   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.9782   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.3921   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.0016   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -0.9103   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.6537   -0.3184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.2601    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -2.7260    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -2.9227    2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.7832    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.1808   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.0715   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.3043   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.6776   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.6646   -2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -0.2338   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    0.1060   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -0.5446   -2.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    1.3250   -0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    2.6917   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    3.3631    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    3.8485    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    4.4944    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.6832    3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    5.5137    4.5989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    4.2052    2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    3.5466    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -0.8976    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -0.4218    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.7545    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -1.9399   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    0.5249   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089   -1.1981   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.7907   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    1.7587   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    2.8376   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -2.0747   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.8898    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -3.2806    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.6654    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.7870    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -1.9600    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -3.7131    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -5.0716    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -5.1497    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -5.1991    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.9922   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -0.7055    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.8292   -2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.6027   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.1824   -3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.4994   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.7810   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -1.7937   -3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004   -1.2247   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.7077   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    3.3062   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    3.7579    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    4.8877    3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    4.3534    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    3.2191    0.5992 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 10 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 16 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
 29 31  1  0
 31 32  2  0
  9  4  1  0
 32 26  1  0
 24  7  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
  5 40  1  0
  6 41  1  0
  9 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 27 63  1  0
 28 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       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -0.744   0.132   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0      -2.250  -0.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.570   1.318   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.930  -1.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.756  -0.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.483   4.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.149   4.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.253   5.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.817   3.407   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.150   4.177   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.817   1.867   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.841   9.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.348   8.987   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.824   7.522   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.793   6.378   0.000  0.00  0.00           C+0
HETATM   32 Cl   UNK     0       3.378  10.131   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   25                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   10   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0254788
HETATM    1  C1  UNL     1       5.733  -0.304   0.520  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.898  -0.849  -0.619  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.528  -0.533  -1.965  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.561  -0.204  -0.611  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.475   1.169  -0.690  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.228   1.762  -0.680  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.083   0.978  -0.592  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.190  -0.392  -0.514  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.445  -1.002  -0.524  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.097  -0.910  -0.449  1.00  0.00           C  
HETATM   11  S1  UNL     1      -0.424  -2.654  -0.318  1.00  0.00           S  
HETATM   12  C11 UNL     1      -0.525  -3.260   1.360  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.717  -2.726   2.126  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.711  -2.923   2.157  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.597  -4.783   1.308  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.939   0.181  -0.490  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.401   0.071  -0.465  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.076  -0.304  -1.725  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.825   0.678  -2.871  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.811  -1.665  -2.270  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.562  -0.234  -1.476  1.00  0.00           C  
HETATM   22  O1  UNL     1      -4.990   0.106  -0.360  1.00  0.00           O  
HETATM   23  O2  UNL     1      -5.465  -0.545  -2.479  1.00  0.00           O  
HETATM   24  N1  UNL     1      -0.234   1.325  -0.574  1.00  0.00           N  
HETATM   25  C21 UNL     1      -0.677   2.692  -0.644  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.899   3.363   0.636  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.119   3.849   1.396  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.124   4.494   2.588  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.390   4.683   3.071  1.00  0.00           C  
HETATM   30 CL1  UNL     1      -1.667   5.514   4.599  1.00  0.00          CL  
HETATM   31  C26 UNL     1      -2.430   4.205   2.326  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.189   3.547   1.111  1.00  0.00           C  
HETATM   33  H1  UNL     1       6.667  -0.898   0.565  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.112  -0.422   1.445  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.978   0.755   0.323  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.809  -1.940  -0.536  1.00  0.00           H  
HETATM   37  H5  UNL     1       5.833   0.525  -1.988  1.00  0.00           H  
HETATM   38  H6  UNL     1       6.409  -1.198  -2.125  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.777  -0.791  -2.739  1.00  0.00           H  
HETATM   40  H8  UNL     1       4.402   1.759  -0.759  1.00  0.00           H  
HETATM   41  H9  UNL     1       2.169   2.838  -0.755  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.493  -2.075  -0.462  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.622  -2.890   1.505  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.868  -3.281   3.072  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.598  -1.665   2.390  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.444  -2.787   3.246  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.165  -1.960   1.858  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.496  -3.713   2.073  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.448  -5.072   0.685  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.333  -5.150   0.838  1.00  0.00           H  
HETATM   51  H19 UNL     1      -0.628  -5.199   2.344  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.910   0.992  -0.079  1.00  0.00           H  
HETATM   53  H21 UNL     1      -2.675  -0.706   0.311  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.730   0.829  -2.961  1.00  0.00           H  
HETATM   55  H23 UNL     1      -3.369   1.603  -2.671  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.223   0.182  -3.781  1.00  0.00           H  
HETATM   57  H25 UNL     1      -3.090  -2.499  -1.587  1.00  0.00           H  
HETATM   58  H26 UNL     1      -1.837  -1.781  -2.768  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.554  -1.794  -3.127  1.00  0.00           H  
HETATM   60  H28 UNL     1      -6.200  -1.225  -2.273  1.00  0.00           H  
HETATM   61  H29 UNL     1      -1.638   2.708  -1.244  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.013   3.306  -1.307  1.00  0.00           H  
HETATM   63  H31 UNL     1       1.150   3.758   1.116  1.00  0.00           H  
HETATM   64  H32 UNL     1       0.699   4.888   3.205  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.430   4.353   2.706  1.00  0.00           H  
HETATM   66  H34 UNL     1      -3.063   3.219   0.599  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    5    9
CONECT    5    6   40
CONECT    6    7    7   41
CONECT    7    8   24
CONECT    8    9    9   10
CONECT    9   42
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   14   15
CONECT   13   43   44   45
CONECT   14   46   47   48
CONECT   15   49   50   51
CONECT   16   17   24
CONECT   17   18   52   53
CONECT   18   19   20   21
CONECT   19   54   55   56
CONECT   20   57   58   59
CONECT   21   22   22   23
CONECT   23   60
CONECT   24   25
CONECT   25   26   61   62
CONECT   26   27   27   32
CONECT   27   28   63
CONECT   28   29   29   64
CONECT   29   30   31
CONECT   31   32   32   65
CONECT   32   66
END

HMDB0254788
     RDKit          3D
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2...
 66 68  0  0  0  0  0  0  0  0999 V2000
    5.7333   -0.3040    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975   -0.8492   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   -0.5332   -1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.2040   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    1.1691   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.7619   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830    0.9782   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.3921   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -1.0016   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972   -0.9103   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.6537   -0.3184 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -3.2601    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -2.7260    2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -2.9227    2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -4.7832    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    0.1808   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007    0.0715   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -0.3043   -1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8250    0.6776   -2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -1.6646   -2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -0.2338   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899    0.1060   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -0.5446   -2.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    1.3250   -0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    2.6917   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991    3.3631    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    3.8485    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    4.4944    2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895    4.6832    3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    5.5137    4.5989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298    4.2052    2.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887    3.5466    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6667   -0.8976    0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -0.4218    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.7545    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -1.9399   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8328    0.5249   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4089   -1.1981   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774   -0.7907   -2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    1.7587   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    2.8376   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -2.0747   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -2.8898    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -3.2806    3.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.6654    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.7870    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -1.9600    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -3.7131    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -5.0716    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -5.1497    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -5.1991    2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099    0.9922   -0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -0.7055    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    0.8292   -2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    1.6027   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.1824   -3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.4994   -1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.7810   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -1.7937   -3.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2004   -1.2247   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.7077   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129    3.3062   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    3.7579    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    4.8877    3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    4.3534    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    3.2191    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[3-(Tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid	ChEBI
MK886	ChEBI
3-[3-(Tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropanoate	Generator
3-[3-(Tert-butylsulphanyl)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropanoate	Generator
3-[3-(Tert-butylsulphanyl)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl]-2,2-dimethylpropanoic acid	Generator
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoate	Generator
3-[3-Tert-butylsulphanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoate	Generator
3-[3-Tert-butylsulphanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid	Generator
1-((4-Chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha, alpha-dimethyl-5-(1-methylethyl)-1H-indole-2-propanoic acid	HMDB
3-(1-(4-Chlorobenzyl)-3-t-butylthio-5-isopropylindol-2-yl)-2,2-dimethylpropanoic acid	HMDB
MK886 CPD	HMDB
1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt (1:1)	MeSH
1H-Indole-2-propanoic acid, 1-((4-chlorophenyl)methyl)-3-((1,1-dimethylethyl)thio)-alpha,alpha-dimethyl-5-(1-methylethyl)-, sodium salt, hydrate (1:1:1)	MeSH
MK-886 Sodium monohydrate	MeSH
MK-886 Sodium salt	MeSH
MK-886 Sodium salt hydrate	MeSH
MK-886 Sodium salt monohydrate	MeSH
MK886 Sodium	MeSH

Chemical Formula

C₂₇H₃₄ClNO₂S

Average Molecular Weight

472.08

Monoisotopic Molecular Weight

471.1998782

IUPAC Name

3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

Traditional Name

3-[3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-isopropylindol-2-yl]-2,2-dimethylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=C1)N(CC1=CC=C(Cl)C=C1)C(CC(C)(C)C(O)=O)=C2SC(C)(C)C

InChI Identifier

InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)

InChI Key

QAOAOVKBIIKRNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
Aryl thioether
Chlorobenzene
Halobenzene
Alkylarylthioether
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Sulfenyl compound
Thioether
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:75390 )
aryl sulfide (CHEBI:75390 )
indoles (CHEBI:75390 )
monochlorobenzenes (CHEBI:75390 )

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	7.21	ALOGPS
logP	8.19	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.38 m³·mol⁻¹	ChemAxon
Polarizability	53.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.185	30932474
DeepCCS	[M-H]-	211.789	30932474
DeepCCS	[M-2H]-	244.672	30932474
DeepCCS	[M+Na]+	220.097	30932474
AllCCS	[M+H]+	210.3	32859911
AllCCS	[M+H-H2O]+	208.4	32859911
AllCCS	[M+NH4]+	212.0	32859911
AllCCS	[M+Na]+	212.5	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.0207 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3593.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	699.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	294.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	316.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1048.1 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	860.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1994.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	892.0 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	1906.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	633.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	612.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	278.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	372.8 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	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid	CC(C)C1=CC2=C(C=C1)N(CC1=CC=C(Cl)C=C1)C(CC(C)(C)C(O)=O)=C2SC(C)(C)C	4414.5	Standard polar	33892256
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid	CC(C)C1=CC2=C(C=C1)N(CC1=CC=C(Cl)C=C1)C(CC(C)(C)C(O)=O)=C2SC(C)(C)C	3273.2	Standard non polar	33892256
3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid	CC(C)C1=CC2=C(C=C1)N(CC1=CC=C(Cl)C=C1)C(CC(C)(C)C(O)=O)=C2SC(C)(C)C	3356.4	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 - 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-4903800000-5b8096aa092200a20fca	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid 35V, Negative-QTOF	splash10-00di-0013900000-57618631724f61ec0e9e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid 35V, Positive-QTOF	splash10-00mo-0194400000-66258d108a1b3cf53ef8	2021-09-20	HMDB team, MONA	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

2885052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3651377

PDB ID

Not Available

ChEBI ID

75390

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 3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (HMDB0254788)

MOL for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

3D MOL for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

3D SDF for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

3D-SDF for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

PDB for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

3D PDB for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

SMILES for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

INCHI for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

Structure for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

3D Structure for HMDB0254788 (3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra