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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:14:10 UTC

Update Date

2021-09-26 22:59:16 UTC

HMDB ID

HMDB0248788

Secondary Accession Numbers

None

Metabolite Identification

Common Name

{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid

Description

{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid belongs to the class of organic compounds known as pyrazinecarboxamides. Pyrazinecarboxamides are compounds containing a pyrazine ring which bears a carboxamide. Based on a literature review very few articles have been published on {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). {4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic 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


  Mrv1652309112104142D          

 27 29  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0248788
     RDKit          3D
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.5066    0.3677    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.3036    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.0889    1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.0510    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9087    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.2488    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2127    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.3361   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.3002   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.1424   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    0.1130   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.2010    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    0.8088    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -0.0635   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -0.0738   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -0.5661    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5402   -0.5419    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -1.0647    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -1.4133   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -1.2259   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.0209    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.0577    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.4992   -0.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.4993   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -1.3533   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.4462   -1.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -2.0713   -2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021    0.6402   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -0.5650    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    1.1936    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.8241    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.4100    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    2.1499    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.4630   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.4020   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.2290   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    1.2254    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    2.1856   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.2531    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.7067    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    0.3747   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254   -0.6168   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8560    0.9856   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1417   -0.9289    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.9955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -2.0250    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -2.0183   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.3230    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.1036    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.0493    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.0815   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742   -0.8860   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24  2  1  0
 22  7  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 26 51  1  0
 26 52  1  0
M  END


  Mrv1652309112104142D          

 27 29  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(C)=C(N=C1C(N)=O)C1=CC=C(C=C1)C1CCC(CC(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)

> <INCHI_KEY>
YXFNPRHZMOGREC-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3

> <MOLECULAR_WEIGHT>
367.449

> <EXACT_MASS>
367.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.371449243926754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.5965428469999994

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.170274334608116

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.801833790156535

> <JCHEM_PKA_STRONGEST_BASIC>
0.8661375085432581

> <JCHEM_POLAR_SURFACE_AREA>
106.17

> <JCHEM_REFRACTIVITY>
101.40439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248788
     RDKit          3D
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.5066    0.3677    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.3036    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.0889    1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.0510    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9087    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.2488    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2127    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.3361   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.3002   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.1424   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    0.1130   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.2010    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    0.8088    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -0.0635   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -0.0738   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -0.5661    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5402   -0.5419    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -1.0647    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -1.4133   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -1.2259   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.0209    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.0577    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.4992   -0.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.4993   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -1.3533   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.4462   -1.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -2.0713   -2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021    0.6402   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -0.5650    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    1.1936    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.8241    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.4100    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    2.1499    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.4630   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.4020   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.2290   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    1.2254    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    2.1856   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.2531    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.7067    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    0.3747   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254   -0.6168   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8560    0.9856   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1417   -0.9289    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.9955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -2.0250    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -2.0183   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.3230    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.1036    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.0493    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.0815   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742   -0.8860   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24  2  1  0
 22  7  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 26 51  1  0
 26 52  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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0248788
HETATM    1  C1  UNL     1       7.507   0.368   0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.011   0.304   0.235  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.299   1.089   1.111  1.00  0.00           N  
HETATM    4  C3  UNL     1       3.933   1.051   1.082  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.160   1.909   2.010  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.270   0.249   0.202  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.829   0.213   0.160  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.246   0.336  -1.106  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.120   0.300  -1.265  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.974   0.142  -0.196  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.423   0.113  -0.438  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.165   1.201   0.304  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.629   0.809   0.387  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.038  -0.064  -0.763  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.515  -0.074  -0.894  1.00  0.00           C  
HETATM   16  C15 UNL     1      -7.287  -0.566   0.232  1.00  0.00           C  
HETATM   17  O1  UNL     1      -8.540  -0.542   0.182  1.00  0.00           O  
HETATM   18  O2  UNL     1      -6.687  -1.065   1.366  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.397  -1.413  -0.585  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.998  -1.226  -0.028  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.404   0.021   1.048  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.974   0.058   1.203  1.00  0.00           C  
HETATM   23  N2  UNL     1       3.994  -0.499  -0.633  1.00  0.00           N  
HETATM   24  C20 UNL     1       5.361  -0.499  -0.646  1.00  0.00           C  
HETATM   25  C21 UNL     1       6.060  -1.353  -1.596  1.00  0.00           C  
HETATM   26  N3  UNL     1       7.458  -1.446  -1.694  1.00  0.00           N  
HETATM   27  O3  UNL     1       5.335  -2.071  -2.398  1.00  0.00           O  
HETATM   28  H1  UNL     1       7.902   0.640  -0.678  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.961  -0.565   0.658  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.812   1.194   1.009  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.775   2.824   2.201  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.088   1.410   3.011  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.151   2.150   1.679  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.893   0.463  -1.978  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.511   0.402  -2.279  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.624   0.229  -1.519  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.765   1.225   1.353  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.032   2.186  -0.142  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.815   0.253   1.327  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.299   1.707   0.398  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.647   0.375  -1.736  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.825  -0.617  -1.832  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.856   0.986  -1.104  1.00  0.00           H  
HETATM   44  H17 UNL     1      -7.142  -0.929   2.263  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.387  -1.996  -1.541  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.955  -2.025   0.146  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.366  -2.018  -0.485  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.951  -1.323   1.066  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.054  -0.104   1.901  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.410  -0.049   2.198  1.00  0.00           H  
HETATM   51  H24 UNL     1       8.002  -2.082  -1.079  1.00  0.00           H  
HETATM   52  H25 UNL     1       7.974  -0.886  -2.405  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   24
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   31   32   33
CONECT    6    7   23
CONECT    7    8    8   22
CONECT    8    9   34
CONECT    9   10   10   35
CONECT   10   11   21
CONECT   11   12   20   36
CONECT   12   13   37   38
CONECT   13   14   39   40
CONECT   14   15   19   41
CONECT   15   16   42   43
CONECT   16   17   17   18
CONECT   18   44
CONECT   19   20   45   46
CONECT   20   47   48
CONECT   21   22   22   49
CONECT   22   50
CONECT   23   24   24
CONECT   24   25
CONECT   25   26   27   27
CONECT   26   51   52
END

HMDB0248788
     RDKit          3D
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid
 52 54  0  0  0  0  0  0  0  0999 V2000
    7.5066    0.3677    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.3036    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    1.0889    1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    1.0510    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    1.9087    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.2488    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2127    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    0.3361   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    0.3002   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.1424   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    0.1130   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.2010    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6292    0.8088    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -0.0635   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -0.0738   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2867   -0.5661    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5402   -0.5419    0.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6874   -1.0647    1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -1.4133   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -1.2259   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.0209    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.0577    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.4992   -0.6329 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613   -0.4993   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -1.3533   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582   -1.4462   -1.6945 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   -2.0713   -2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021    0.6402   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9610   -0.5650    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8117    1.1936    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.8241    2.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    1.4100    3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513    2.1499    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.4630   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.4020   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    0.2290   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    1.2254    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    2.1856   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153    0.2531    1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    1.7067    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    0.3747   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254   -0.6168   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8560    0.9856   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1417   -0.9289    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3867   -1.9955   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -2.0250    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -2.0183   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.3230    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -0.1036    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102   -0.0493    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   -2.0815   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9742   -0.8860   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  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  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24  2  1  0
 22  7  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 26 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetate	Generator

Chemical Formula

C₂₁H₂₅N₃O₃

Average Molecular Weight

367.449

Monoisotopic Molecular Weight

367.189591677

IUPAC Name

2-{4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid

Traditional Name

{4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid

CAS Registry Number

Not Available

SMILES

CC1=NC(C)=C(N=C1C(N)=O)C1=CC=C(C=C1)C1CCC(CC(O)=O)CC1

InChI Identifier

InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)

InChI Key

YXFNPRHZMOGREC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazinecarboxamides. Pyrazinecarboxamides are compounds containing a pyrazine ring which bears a carboxamide.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazinecarboxamides

Alternative Parents

Substituents

Pyrazinecarboxamide
2-heteroaryl carboxamide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.13	ALOGPS
logP	2.6	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	0.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.4 m³·mol⁻¹	ChemAxon
Polarizability	41.37 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]+	193.684	30932474
DeepCCS	[M-H]-	191.326	30932474
DeepCCS	[M-2H]-	225.132	30932474
DeepCCS	[M+Na]+	200.36	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	193.8	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.2265 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1718.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	399.6 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	388.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	429.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	939.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	410.5 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	1223.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	322.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	280.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	320.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid	CC1=NC(C)=C(N=C1C(N)=O)C1=CC=C(C=C1)C1CCC(CC(O)=O)CC1	3961.3	Standard polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid	CC1=NC(C)=C(N=C1C(N)=O)C1=CC=C(C=C1)C1CCC(CC(O)=O)CC1	3015.8	Standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid	CC1=NC(C)=C(N=C1C(N)=O)C1=CC=C(C=C1)C1CCC(CC(O)=O)CC1	3357.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C)CC3)C=C2)N=C1C(=O)N[Si](C)(C)C	3397.8	Semi standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C)CC3)C=C2)N=C1C(=O)N[Si](C)(C)C	3212.4	Standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C)CC3)C=C2)N=C1C(=O)N[Si](C)(C)C	4192.5	Standard polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TMS,isomer #2	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3563.7	Semi standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TMS,isomer #2	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3399.9	Standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TMS,isomer #2	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4256.1	Standard polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,3TMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3476.3	Semi standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,3TMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3403.8	Standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,3TMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3941.3	Standard polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TBDMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)C=C2)N=C1C(=O)N[Si](C)(C)C(C)(C)C	3811.2	Semi standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TBDMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)C=C2)N=C1C(=O)N[Si](C)(C)C(C)(C)C	3645.1	Standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TBDMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)C=C2)N=C1C(=O)N[Si](C)(C)C(C)(C)C	4295.3	Standard polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TBDMS,isomer #2	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3996.0	Semi standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TBDMS,isomer #2	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3773.0	Standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,2TBDMS,isomer #2	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4300.4	Standard polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,3TBDMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4029.1	Semi standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,3TBDMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3958.3	Standard non polar	33892256
{4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid,3TBDMS,isomer #1	CC1=NC(C)=C(C2=CC=C(C3CCC(CC(=O)O[Si](C)(C)C(C)(C)C)CC3)C=C2)N=C1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4087.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-066s-1197000000-7172125dc11bdf65b20e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid 10V, Positive-QTOF	splash10-0gb9-0009000000-3feddcd76d79b3765cb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid 20V, Positive-QTOF	splash10-0udi-0049000000-d281229b72c47b74925d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid 40V, Positive-QTOF	splash10-0pxr-0094000000-1392fae5889379dd174d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid 10V, Negative-QTOF	splash10-014i-0009000000-19efc1e763672b76b04e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid 20V, Negative-QTOF	splash10-0096-6039000000-0465d331e0e7901219ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid 40V, Negative-QTOF	splash10-0006-9074000000-fac3feccd5fe60c02a55	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

30687717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42636350

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 {4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid (HMDB0248788)

MOL for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

3D MOL for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

3D SDF for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

3D-SDF for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

PDB for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

3D PDB for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

SMILES for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

INCHI for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

Structure for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

3D Structure for HMDB0248788 ({4-[4-(6-Carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl}acetic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra