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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:09:29 UTC

Update Date

2021-09-26 23:05:57 UTC

HMDB ID

HMDB0252992

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

Description

GW 7647, also known as GW-7647, belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. GW 7647 is an extremely weak basic (essentially neutral) compound (based on its pKa). A monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic 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

  Mrv1533004261514452D          

 35 37  0  0  0  0            999 V2000
    9.4483    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0074    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979    3.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979    1.4228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2573   -2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172   -2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END

HMDB0252992
     RDKit          3D
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl...
 81 83  0  0  0  0  0  0  0  0999 V2000
    7.4227   -0.3883    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
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 35 81  1  0
M  END

  Mrv1533004261514452D          

 35 37  0  0  0  0            999 V2000
    9.4483    1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2278    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0074    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9578    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4979    3.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476    3.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9578    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9366   -2.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3375   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4177   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0675   -4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -3.8782    0.0000 C   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
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252992

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)

> <INCHI_KEY>
PKNYXWMTHFMHKD-UHFFFAOYSA-N

> <FORMULA>
C29H46N2O3S

> <MOLECULAR_WEIGHT>
502.76

> <EXACT_MASS>
502.322914523

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.165338962544105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
7.286031404666666

> <ALOGPS_LOGS>
-6.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.41207840673411

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.183780253063879

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27802696577057706

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
146.03779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252992
     RDKit          3D
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl...
 81 83  0  0  0  0  0  0  0  0999 V2000
    7.4227   -0.3883    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -1.7104    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -2.3054    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.4940   -1.4235 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.9793   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    0.3815   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    0.8322   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.0502   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    0.4129   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    0.4289   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.8782   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -0.0717   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.5421    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.5357    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.7823    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.7123    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -3.0093   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958   -4.0761   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -5.3187   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -5.0969    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.1600    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.2582   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    2.6612   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    3.2597    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    4.6372    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    5.4927   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    6.9050   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    7.4263    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    6.4940    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    5.1423    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -1.3925   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.8429   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -2.6476    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -3.1532    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -3.0241    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210    0.4582    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525   -0.3289    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848   -0.2523    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060   -1.8300   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -2.1034    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945   -3.3892   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    1.0585   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    1.9055   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.3027   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.4395   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.0307    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.6320    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.9859   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    0.3951   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.9698    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.3347    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -1.0275    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -1.8097    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.5043   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -3.2236    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -4.6176   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -2.4784   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -2.3081   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5945   -3.6329   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -4.3551   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -6.0807   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5089   -5.8113   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -4.8106    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -6.0969    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -3.2760    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -4.5979    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    2.9820    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    4.7726    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    5.1463   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    5.3788   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    7.5575   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    6.9588   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    8.4085    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    7.5599    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    6.3169    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    6.8693    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    4.4977    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    5.2531    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -2.1457   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -2.9134   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -3.7567    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 32  5  1  0
 21 16  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 35 81  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      17.637   3.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.092   4.111   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.547   4.615   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.588   5.566   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.596   6.730   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      17.076   5.857   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0      19.596   2.656   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      18.588   1.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.092   0.037   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.084  -1.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.571  -0.837   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.067   0.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.076   1.783   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.563  -2.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.051  -1.710   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.043  -2.874   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.531  -2.583   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.522  -3.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.010  -3.456   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.490  -4.329   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.482  -5.493   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.969  -5.202   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.465  -3.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.473  -2.583   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.986  -2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.547  -4.329   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.539  -5.493   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      15.059  -4.620   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      15.563  -6.075   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.076  -6.366   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.580  -7.821   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.571  -8.985   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.059  -8.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.555  -7.239   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   16   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0252992
HETATM    1  C1  UNL     1       7.423  -0.388   0.968  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.348  -1.710   0.218  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.742  -2.305   0.059  1.00  0.00           C  
HETATM    4  S1  UNL     1       6.673  -1.494  -1.424  1.00  0.00           S  
HETATM    5  C4  UNL     1       4.976  -0.979  -1.463  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.665   0.381  -1.362  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.364   0.832  -1.405  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.312  -0.050  -1.550  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.900   0.413  -1.599  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.367   0.429  -0.159  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.991   0.878  -0.237  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.053  -0.072  -0.401  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.573  -0.542   0.932  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.684  -1.536   0.816  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.315  -2.782   0.089  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.485  -3.712   0.023  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.609  -3.009  -0.710  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.596  -4.076  -1.130  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.493  -5.319  -0.312  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.156  -5.097   1.125  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.001  -4.160   1.345  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.286   2.258  -0.154  1.00  0.00           C  
HETATM   23  O1  UNL     1      -2.504   2.661  -0.220  1.00  0.00           O  
HETATM   24  N2  UNL     1      -0.304   3.260   0.004  1.00  0.00           N  
HETATM   25  C21 UNL     1      -0.667   4.637   0.082  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.010   5.493  -0.961  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.455   6.905  -0.784  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.302   7.426   0.609  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.928   6.494   1.631  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.233   5.142   1.462  1.00  0.00           C  
HETATM   31  C27 UNL     1       2.589  -1.392  -1.651  1.00  0.00           C  
HETATM   32  C28 UNL     1       3.914  -1.843  -1.607  1.00  0.00           C  
HETATM   33  C29 UNL     1       6.542  -2.648   1.016  1.00  0.00           C  
HETATM   34  O2  UNL     1       5.494  -3.153   0.561  1.00  0.00           O  
HETATM   35  O3  UNL     1       6.891  -3.024   2.311  1.00  0.00           O  
HETATM   36  H1  UNL     1       7.321   0.458   0.229  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.552  -0.329   1.653  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.385  -0.252   1.484  1.00  0.00           H  
HETATM   39  H4  UNL     1       9.306  -1.830  -0.768  1.00  0.00           H  
HETATM   40  H5  UNL     1       9.304  -2.103   0.997  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.694  -3.389  -0.158  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.502   1.059  -1.249  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.155   1.905  -1.324  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.261  -0.303  -2.164  1.00  0.00           H  
HETATM   45  H10 UNL     1       0.840   1.439  -1.999  1.00  0.00           H  
HETATM   46  H11 UNL     1       0.997   1.031   0.507  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.386  -0.632   0.222  1.00  0.00           H  
HETATM   48  H13 UNL     1      -1.710  -0.986  -0.958  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.833   0.395  -1.027  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.709  -0.970   1.486  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.912   0.335   1.520  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.570  -1.028   0.357  1.00  0.00           H  
HETATM   53  H18 UNL     1      -4.001  -1.810   1.843  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.070  -2.504  -0.974  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.426  -3.224   0.571  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.160  -4.618  -0.545  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.163  -2.478  -1.576  1.00  0.00           H  
HETATM   58  H23 UNL     1      -6.115  -2.308  -0.007  1.00  0.00           H  
HETATM   59  H24 UNL     1      -7.594  -3.633  -1.184  1.00  0.00           H  
HETATM   60  H25 UNL     1      -6.321  -4.355  -2.189  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.818  -6.081  -0.799  1.00  0.00           H  
HETATM   62  H27 UNL     1      -7.509  -5.811  -0.334  1.00  0.00           H  
HETATM   63  H28 UNL     1      -7.066  -4.811   1.704  1.00  0.00           H  
HETATM   64  H29 UNL     1      -5.858  -6.097   1.550  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.416  -3.276   1.904  1.00  0.00           H  
HETATM   66  H31 UNL     1      -4.224  -4.598   2.004  1.00  0.00           H  
HETATM   67  H32 UNL     1       0.691   2.982   0.061  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.761   4.773   0.005  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.370   5.146  -1.964  1.00  0.00           H  
HETATM   70  H35 UNL     1       1.098   5.379  -0.950  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.172   7.557  -1.448  1.00  0.00           H  
HETATM   72  H37 UNL     1      -1.532   6.959  -1.066  1.00  0.00           H  
HETATM   73  H38 UNL     1      -0.818   8.409   0.662  1.00  0.00           H  
HETATM   74  H39 UNL     1       0.759   7.560   0.895  1.00  0.00           H  
HETATM   75  H40 UNL     1      -1.995   6.317   1.430  1.00  0.00           H  
HETATM   76  H41 UNL     1      -0.730   6.869   2.641  1.00  0.00           H  
HETATM   77  H42 UNL     1      -0.601   4.498   2.271  1.00  0.00           H  
HETATM   78  H43 UNL     1       0.877   5.253   1.494  1.00  0.00           H  
HETATM   79  H44 UNL     1       1.802  -2.146  -1.767  1.00  0.00           H  
HETATM   80  H45 UNL     1       4.081  -2.913  -1.703  1.00  0.00           H  
HETATM   81  H46 UNL     1       7.521  -3.757   2.544  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   33
CONECT    3   39   40   41
CONECT    4    5
CONECT    5    6    6   32
CONECT    6    7   42
CONECT    7    8    8   43
CONECT    8    9   31
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   22
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   21   56
CONECT   17   18   57   58
CONECT   18   19   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   65   66
CONECT   22   23   23   24
CONECT   24   25   67
CONECT   25   26   30   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29   73   74
CONECT   29   30   75   76
CONECT   30   77   78
CONECT   31   32   32   79
CONECT   32   80
CONECT   33   34   34   35
CONECT   35   81
END

HMDB0252992
     RDKit          3D
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl...
 81 83  0  0  0  0  0  0  0  0999 V2000
    7.4227   -0.3883    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -1.7104    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7419   -2.3054    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.4940   -1.4235 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.9793   -1.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    0.3815   -1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    0.8322   -1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.0502   -1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    0.4129   -1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671    0.4289   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.8782   -0.2374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -0.0717   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -0.5421    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -1.5357    0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3153   -2.7823    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.7123    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6086   -3.0093   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5958   -4.0761   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -5.3187   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1559   -5.0969    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.1600    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.2582   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    2.6612   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    3.2597    0.0036 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    4.6372    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    5.4927   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550    6.9050   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    7.4263    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    6.4940    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    5.1423    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -1.3925   -1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -1.8429   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -2.6476    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -3.1532    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -3.0241    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210    0.4582    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525   -0.3289    1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848   -0.2523    1.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060   -1.8300   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039   -2.1034    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945   -3.3892   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    1.0585   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    1.9055   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.3027   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.4395   -1.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    1.0307    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.6320    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099   -0.9859   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    0.3951   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.9698    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.3347    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -1.0275    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -1.8097    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -2.5043   -0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -3.2236    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -4.6176   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -2.4784   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1152   -2.3081   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5945   -3.6329   -1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3209   -4.3551   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8182   -6.0807   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5089   -5.8113   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0662   -4.8106    1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   -6.0969    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -3.2760    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -4.5979    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    2.9820    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    4.7726    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    5.1463   -1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    5.3788   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    7.5575   -1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    6.9588   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    8.4085    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    7.5599    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    6.3169    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    6.8693    2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    4.4977    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    5.2531    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -2.1457   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815   -2.9134   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5214   -3.7567    2.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 11 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
  2 33  1  0
 33 34  2  0
 33 35  1  0
 32  5  1  0
 21 16  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 35 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-((4-(2-(1-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	ChEBI
2-(4-(2-(1-(4-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	ChEBI
2-(4-(2-(1-(Cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionic acid	ChEBI
2-({4-{2-{{(cyclohexylamino)carbonyl}(4-cyclohexylbutyl)amino}ethyl}phenyl}thio)-2-methylpropanoic acid	ChEBI
2-[[4-[2-[[(Cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoic acid	ChEBI
GW-7647	ChEBI
GW7647	ChEBI
2-((4-(2-(1-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionate	Generator
2-(4-(2-(1-(4-Cyclohexylbutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionate	Generator
2-(4-(2-(1-(Cyclohexanebutyl)-3-cyclohexylureido)ethyl)phenylthio)-2-methylpropionate	Generator
2-({4-{2-{{(cyclohexylamino)carbonyl}(4-cyclohexylbutyl)amino}ethyl}phenyl}thio)-2-methylpropanoate	Generator
2-[[4-[2-[[(Cyclohexylamino)carbonyl](4-cyclohexylbutyl)amino]ethyl]phenyl]thio]-2-methylpropanoate	Generator

Chemical Formula

C₂₉H₄₆N₂O₃S

Average Molecular Weight

502.76

Monoisotopic Molecular Weight

502.322914523

IUPAC Name

2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

Traditional Name

2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)

InChI Key

PKNYXWMTHFMHKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Thiophenol ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Carbonic acid derivative
Urea
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:70778 )
monocarboxylic acid (CHEBI:70778 )
aryl sulfide (CHEBI:70778 )

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	7.09	ALOGPS
logP	7.29	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.04 m³·mol⁻¹	ChemAxon
Polarizability	60.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	222.724	30932474
DeepCCS	[M-H]-	220.366	30932474
DeepCCS	[M-2H]-	254.315	30932474
DeepCCS	[M+Na]+	229.543	30932474
AllCCS	[M+H]+	222.1	32859911
AllCCS	[M+H-H2O]+	220.9	32859911
AllCCS	[M+NH4]+	223.3	32859911
AllCCS	[M+Na]+	223.6	32859911
AllCCS	[M-H]-	200.9	32859911
AllCCS	[M+Na-2H]-	203.3	32859911
AllCCS	[M+HCOO]-	206.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)C=C1)C(O)=O	4308.5	Standard polar	33892256
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)C=C1)C(O)=O	3217.1	Standard non polar	33892256
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)C=C1)C(O)=O	3920.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid,2TMS,isomer #1	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3749.9	Semi standard non polar	33892256
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid,2TMS,isomer #1	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3617.4	Standard non polar	33892256
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid,2TMS,isomer #1	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4349.8	Standard polar	33892256
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid,2TBDMS,isomer #1	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4238.4	Semi standard non polar	33892256
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid,2TBDMS,isomer #1	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3949.9	Standard non polar	33892256
2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid,2TBDMS,isomer #1	CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4416.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid 10V, Positive-QTOF	splash10-0udi-0004290000-86a6e53ecb328ca7431a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid 20V, Positive-QTOF	splash10-0ufr-2129640000-18378f0aad9df73d332d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid 40V, Positive-QTOF	splash10-0040-8902000000-53361d1cde8625fecc59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid 10V, Negative-QTOF	splash10-0udi-0000090000-c20afe760d785f18bc9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid 20V, Negative-QTOF	splash10-0fy6-9346740000-d791e8a285d5d4f3f2b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid 40V, Negative-QTOF	splash10-0006-6392000000-e0b35f62cc8140dad878	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

Not Available

KEGG Compound ID

C15622

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3392731

PDB ID

Not Available

ChEBI ID

70778

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 2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid (HMDB0252992)

MOL for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D MOL for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D SDF for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D-SDF for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

PDB for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D PDB for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

SMILES for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

INCHI for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

Structure for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

3D Structure for HMDB0252992 (2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra