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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:57:58 UTC

Update Date

2021-09-26 22:56:20 UTC

HMDB ID

HMDB0246943

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate

Description

3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate, also known as URB 597 or cyclohexyl carbamic acid 3'-carbamoylbiphenyl-3-yl ester, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3'-carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 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

  Mrv1652309112101582D          

 25 27  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0246943
     RDKit          3D
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.2104    3.5968   -0.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    2.7867   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    3.2792   -0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.3979   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    0.7912    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -0.5204    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -1.2729    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.6820    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -1.5097    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -2.8633    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.7011    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.1635    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.8066    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.3117    1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -0.8633    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.9419   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.3576    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    0.0908   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    1.5604   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437    1.9640   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    1.3429   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -0.0589    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.7181   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.9800    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.6211   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    4.6410   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    3.1569   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    1.3341   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198   -0.9644    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -2.3004    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -3.3084   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -4.7627    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -3.7902    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.3000    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -0.0292   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    1.7199    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    2.1172   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    1.7333   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    3.0733   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    1.9415    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.3928   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643   -0.6541    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -0.1403    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -1.6728    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -1.0080   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.0799    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.0606   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  2  0
  8 25  2  0
 25  4  1  0
 24  9  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

  Mrv1652309112101582D          

 25 27  0  0  0  0            999 V2000
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246943

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CC=CC(=C1)C1=CC(OC(=O)NC2CCCCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)

> <INCHI_KEY>
ROFVXGGUISEHAM-UHFFFAOYSA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76830349990561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3'-carbamoyl-[1,1'-biphenyl]-3-yl N-cyclohexylcarbamate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.767773510333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.914648594135372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.306808299641695

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3973008272364683

> <JCHEM_POLAR_SURFACE_AREA>
81.42

> <JCHEM_REFRACTIVITY>
95.9926

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-carbamoyl-[1,1'-biphenyl]-3-yl N-cyclohexylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246943
     RDKit          3D
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.2104    3.5968   -0.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    2.7867   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    3.2792   -0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.3979   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    0.7912    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -0.5204    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -1.2729    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.6820    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -1.5097    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -2.8633    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.7011    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.1635    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.8066    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.3117    1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -0.8633    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.9419   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.3576    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    0.0908   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    1.5604   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437    1.9640   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    1.3429   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -0.0589    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.7181   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.9800    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.6211   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    4.6410   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    3.1569   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    1.3341   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198   -0.9644    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -2.3004    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -3.3084   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -4.7627    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -3.7902    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.3000    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -0.0292   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    1.7199    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    2.1172   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    1.7333   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    3.0733   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    1.9415    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.3928   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643   -0.6541    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -0.1403    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -1.6728    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -1.0080   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.0799    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.0606   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  2  0
  8 25  2  0
 25  4  1  0
 24  9  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  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       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335  -7.700   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0246943
HETATM    1  N1  UNL     1       6.210   3.597  -0.828  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.062   2.787  -0.682  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.937   3.279  -0.937  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.145   1.398  -0.245  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.347   0.791   0.051  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.437  -0.520   0.464  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.278  -1.273   0.592  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.060  -0.682   0.300  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.854  -1.510   0.447  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.935  -2.863   0.206  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.836  -3.701   0.326  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.614  -3.163   0.701  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.528  -1.807   0.944  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.716  -1.312   1.318  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.642  -0.863   0.367  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.265  -0.942  -0.831  1.00  0.00           O  
HETATM   17  N2  UNL     1      -2.913  -0.358   0.742  1.00  0.00           N  
HETATM   18  C13 UNL     1      -3.828   0.091  -0.277  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.075   1.560  -0.077  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.344   1.964  -0.799  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.511   1.343  -0.108  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.259  -0.059   0.362  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.097  -0.718  -0.312  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.644  -0.980   0.818  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.012   0.621  -0.107  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.114   4.641  -0.827  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.160   3.157  -0.937  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.275   1.334  -0.033  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.420  -0.964   0.690  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.327  -2.300   0.914  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.865  -3.308  -0.086  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.868  -4.763   0.145  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.270  -3.790   0.806  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.207  -0.300   1.736  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.359  -0.029  -1.285  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.269   1.720   1.009  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.204   2.117  -0.445  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.314   1.733  -1.867  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.442   3.073  -0.692  1.00  0.00           H  
HETATM   40  H15 UNL     1      -6.827   1.941   0.773  1.00  0.00           H  
HETATM   41  H16 UNL     1      -7.384   1.393  -0.817  1.00  0.00           H  
HETATM   42  H17 UNL     1      -7.164  -0.654   0.114  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.134  -0.140   1.466  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.890  -1.673   0.231  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.399  -1.008  -1.342  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.539   0.080   1.017  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.049   1.061  -0.330  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    3    4
CONECT    4    5    5   25
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8   30
CONECT    8    9   25   25
CONECT    9   10   10   24
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   24   24
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   34
CONECT   18   19   23   35
CONECT   19   20   36   37
CONECT   20   21   38   39
CONECT   21   22   40   41
CONECT   22   23   42   43
CONECT   23   44   45
CONECT   24   46
CONECT   25   47
END

HMDB0246943
     RDKit          3D
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate
 47 49  0  0  0  0  0  0  0  0999 V2000
    6.2104    3.5968   -0.8276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    2.7867   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    3.2792   -0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    1.3979   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    0.7912    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -0.5204    0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -1.2729    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.6820    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -1.5097    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -2.8633    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -3.7011    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139   -3.1635    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -1.8066    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -1.3117    1.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -0.8633    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650   -0.9419   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132   -0.3576    0.7423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    0.0908   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    1.5604   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437    1.9640   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    1.3429   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2586   -0.0589    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.7181   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -0.9800    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    0.6211   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1144    4.6410   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597    3.1569   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    1.3341   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198   -0.9644    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272   -2.3004    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -3.3084   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -4.7627    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697   -3.7902    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.3000    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3588   -0.0292   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    1.7199    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    2.1172   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142    1.7333   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420    3.0733   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8275    1.9415    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3843    1.3928   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643   -0.6541    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -0.1403    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -1.6728    0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -1.0080   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.0799    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.0606   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  2  0
  8 25  2  0
 25  4  1  0
 24  9  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamic acid	Generator
URB 597	MeSH
Cyclohexyl carbamic acid 3'-carbamoylbiphenyl-3-yl ester	MeSH
URB-597	MeSH

Chemical Formula

C₂₀H₂₂N₂O₃

Average Molecular Weight

338.407

Monoisotopic Molecular Weight

338.163042576

IUPAC Name

3'-carbamoyl-[1,1'-biphenyl]-3-yl N-cyclohexylcarbamate

Traditional Name

3'-carbamoyl-[1,1'-biphenyl]-3-yl N-cyclohexylcarbamate

CAS Registry Number

Not Available

SMILES

NC(=O)C1=CC=CC(=C1)C1=CC(OC(=O)NC2CCCCC2)=CC=C1

InChI Identifier

InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)

InChI Key

ROFVXGGUISEHAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Carbamic acid ester
Carboxamide group
Primary carboxylic acid amide
Carbonic acid derivative
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.59	ALOGPS
logP	3.77	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.99 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.525	30932474
DeepCCS	[M-H]-	177.167	30932474
DeepCCS	[M-2H]-	210.905	30932474
DeepCCS	[M+Na]+	186.133	30932474
AllCCS	[M+H]+	181.4	32859911
AllCCS	[M+H-H2O]+	178.4	32859911
AllCCS	[M+NH4]+	184.1	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	183.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate	NC(=O)C1=CC=CC(=C1)C1=CC(OC(=O)NC2CCCCC2)=CC=C1	4057.9	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate	NC(=O)C1=CC=CC(=C1)C1=CC(OC(=O)NC2CCCCC2)=CC=C1	3019.3	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate	NC(=O)C1=CC=CC(=C1)C1=CC(OC(=O)NC2CCCCC2)=CC=C1	3410.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1	3280.9	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1	3082.3	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1	4077.2	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TMS,isomer #2	C[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(N)=O)=C2)=C1)C1CCCCC1	3166.6	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TMS,isomer #2	C[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(N)=O)=C2)=C1)C1CCCCC1	2988.3	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TMS,isomer #2	C[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(N)=O)=C2)=C1)C1CCCCC1	4347.9	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1)[Si](C)(C)C	3244.8	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1)[Si](C)(C)C	3155.9	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1)[Si](C)(C)C	3973.4	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)N(C3CCCCC3)[Si](C)(C)C)=C2)=C1	3203.8	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)N(C3CCCCC3)[Si](C)(C)C)=C2)=C1	3124.2	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)N(C3CCCCC3)[Si](C)(C)C)=C2)=C1	3970.3	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,3TMS,isomer #1	C[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1)C1CCCCC1	3183.4	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,3TMS,isomer #1	C[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1)C1CCCCC1	3202.8	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,3TMS,isomer #1	C[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1)C1CCCCC1	3802.6	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1	3486.1	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1	3297.4	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1	4162.4	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(N)=O)=C2)=C1)C1CCCCC1	3425.2	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(N)=O)=C2)=C1)C1CCCCC1	3224.5	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(N)=O)=C2)=C1)C1CCCCC1	4386.6	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1)[Si](C)(C)C(C)(C)C	3716.1	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1)[Si](C)(C)C(C)(C)C	3569.6	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC(C2=CC=CC(OC(=O)NC3CCCCC3)=C2)=C1)[Si](C)(C)C(C)(C)C	4033.8	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)=C2)=C1	3682.9	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)=C2)=C1	3590.7	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C2=CC=CC(OC(=O)N(C3CCCCC3)[Si](C)(C)C(C)(C)C)=C2)=C1	4057.1	Standard polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1)C1CCCCC1	3884.5	Semi standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1)C1CCCCC1	3837.1	Standard non polar	33892256
3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)OC1=CC=CC(C2=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1)C1CCCCC1	3925.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9254000000-d1bddbc50f7de696fdf5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 10V, Positive-QTOF	splash10-03di-0392000000-b511bdc428a4adbfef86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 20V, Positive-QTOF	splash10-01vk-3983000000-a3c42a3e0d1dc953854a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 40V, Positive-QTOF	splash10-0a5a-8921000000-f07fa79229344600215f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 10V, Negative-QTOF	splash10-000i-0039000000-b55373ed7cb086d5108f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 20V, Negative-QTOF	splash10-03xr-2192000000-a0ea7bcbe1a92e863040	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate 40V, Negative-QTOF	splash10-0296-9880000000-d0f6b2246aa720ddfd49	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

1156960

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1383884

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate (HMDB0246943)

MOL for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

3D MOL for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

3D SDF for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

3D-SDF for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

PDB for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

3D PDB for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

SMILES for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

INCHI for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

Structure for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

3D Structure for HMDB0246943 (3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra