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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:52:23 UTC

Update Date

2021-09-26 22:57:37 UTC

HMDB ID

HMDB0247745

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

Description

Opaganib belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on Opaganib. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(4-chlorophenyl)-n-(pyridin-4-ylmethyl)adamantane-1-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 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


  Mrv1652310211602052D          

 27 31  0  0  0  0            999 V2000
    1.5662   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -4.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -3.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -4.9585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  1  0  0  0  0
 11 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END

HMDB0247745
     RDKit          3D
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
 52 56  0  0  0  0  0  0  0  0999 V2000
    1.9903   -0.6057   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.9970   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -1.4247    0.6107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -1.4262    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -0.0369    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    0.2566   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    1.5515   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    2.5391    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    2.3294    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.0023    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -1.0101    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.5884    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -0.7036    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.1223    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -2.4031    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.4015   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.4387   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.0459   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    1.0110   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    0.7082   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    1.7004   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    3.0366   -2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    4.3282   -3.2047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    3.3601   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    2.3329   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.2117    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.0091   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -1.7420    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -1.9629    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.8684   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.5359   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    1.8445   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.1175    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7759    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.3248    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.4247    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.4877    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -2.7832    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.3791    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -3.4233   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -3.1027    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -2.5954   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -1.7322   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.4763   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -0.3167   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4869   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    4.3990   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.6456   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    1.2805    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -0.0684    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.0052   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.3353   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 18 27  1  0
 10  5  1  0
 16 11  1  0
 25 19  1  0
 27 11  1  0
 26 13  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END


  Mrv1652310211602052D          

 27 31  0  0  0  0            999 V2000
    1.5662   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -4.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -4.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -4.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827   -3.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -4.9585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  1  0  0  0  0
 11 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247745

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)C12CC3CC(CC(C3)(C1)C(=O)NCC1=CC=NC=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)

> <INCHI_KEY>
CAOTVXGYTWCKQE-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN2O

> <MOLECULAR_WEIGHT>
380.92

> <EXACT_MASS>
380.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.192095693801456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-N-[(pyridin-4-yl)methyl]adamantane-1-carboxamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.341206200333334

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.120974925780292

> <JCHEM_PKA_STRONGEST_BASIC>
5.020436630241021

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
106.93779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247745
     RDKit          3D
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
 52 56  0  0  0  0  0  0  0  0999 V2000
    1.9903   -0.6057   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.9970   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -1.4247    0.6107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -1.4262    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -0.0369    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    0.2566   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    1.5515   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    2.5391    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    2.3294    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.0023    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -1.0101    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.5884    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -0.7036    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.1223    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -2.4031    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.4015   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.4387   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.0459   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    1.0110   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    0.7082   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    1.7004   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    3.0366   -2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    4.3282   -3.2047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    3.3601   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    2.3329   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.2117    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.0091   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -1.7420    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -1.9629    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.8684   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.5359   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    1.8445   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.1175    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7759    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.3248    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.4247    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.4877    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -2.7832    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.3791    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -3.4233   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -3.1027    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -2.5954   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -1.7322   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.4763   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -0.3167   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4869   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    4.3990   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.6456   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    1.2805    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -0.0684    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.0052   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.3353   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 18 27  1  0
 10  5  1  0
 16 11  1  0
 25 19  1  0
 27 11  1  0
 26 13  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       2.924  -5.406   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.924  -6.946   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.590  -7.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.256  -6.946   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.256  -5.406   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.590  -4.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.291  -2.712   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.376  -1.620   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       5.694  -4.198   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.183  -4.592   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.586  -6.078   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.075  -6.472   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.479  -7.958   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.393  -9.051   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.904  -8.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.501  -7.171   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       1.590  -9.256   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14    9                                                       
CONECT   16   14    7                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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    3                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0247745
HETATM    1  O1  UNL     1       1.990  -0.606  -1.440  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.617  -0.997  -0.280  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.624  -1.425   0.611  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.041  -1.426   0.207  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.548  -0.037   0.181  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.775   0.257  -0.359  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.253   1.551  -0.399  1.00  0.00           C  
HETATM    8  N2  UNL     1       5.469   2.539   0.117  1.00  0.00           N  
HETATM    9  C6  UNL     1       4.264   2.329   0.658  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.809   1.002   0.682  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.195  -1.010   0.124  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.004  -0.588   1.558  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.465  -0.704   1.926  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.913  -2.122   1.649  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.788  -2.403   0.168  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.329  -2.401  -0.165  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.543  -1.439  -0.691  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.019  -0.046  -0.406  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.774   1.011  -1.112  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.793   0.708  -1.973  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.522   1.700  -2.634  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.182   3.037  -2.393  1.00  0.00           C  
HETATM   23 CL1  UNL     1      -5.073   4.328  -3.205  1.00  0.00          CL  
HETATM   24  C20 UNL     1      -3.161   3.360  -1.532  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.463   2.333  -0.896  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.291   0.212   1.089  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.564  -0.009  -0.737  1.00  0.00           C  
HETATM   28  H1  UNL     1       2.399  -1.742   1.553  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.633  -1.963   0.986  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.149  -1.868  -0.805  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.404  -0.536  -0.773  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.206   1.845  -0.810  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.652   3.117   1.062  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.832   0.776   1.111  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.523  -1.325   2.211  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.397   0.425   1.664  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.582  -0.488   2.996  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.166  -2.783   2.163  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.883  -2.379   2.077  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.206  -3.423  -0.043  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.229  -3.103   0.496  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.180  -2.595  -1.249  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.403  -1.732  -1.753  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.615  -1.476  -0.442  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.043  -0.317  -2.149  1.00  0.00           H  
HETATM   46  H19 UNL     1      -5.331   1.487  -3.318  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.926   4.399  -1.371  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.649   2.646  -0.218  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.215   1.280   1.336  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.376  -0.068   1.232  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.118   1.005  -0.628  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.442  -0.335  -1.779  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   28
CONECT    4    5   29   30
CONECT    5    6    6   10
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10   10   33
CONECT   10   34
CONECT   11   12   16   27
CONECT   12   13   35   36
CONECT   13   14   26   37
CONECT   14   15   38   39
CONECT   15   16   17   40
CONECT   16   41   42
CONECT   17   18   43   44
CONECT   18   19   26   27
CONECT   19   20   20   25
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   24
CONECT   24   25   25   47
CONECT   25   48
CONECT   26   49   50
CONECT   27   51   52
END

HMDB0247745
     RDKit          3D
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
 52 56  0  0  0  0  0  0  0  0999 V2000
    1.9903   -0.6057   -1.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -0.9970   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -1.4247    0.6107 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -1.4262    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -0.0369    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    0.2566   -0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    1.5515   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    2.5391    0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    2.3294    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    1.0023    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -1.0101    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.5884    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -0.7036    1.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130   -2.1223    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7884   -2.4031    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.4015   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427   -1.4387   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0187   -0.0459   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    1.0110   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    0.7082   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    1.7004   -2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822    3.0366   -2.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    4.3282   -3.2047 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    3.3601   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634    2.3329   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.2117    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -0.0091   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -1.7420    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325   -1.9629    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485   -1.8684   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -0.5359   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    1.8445   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.1175    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7759    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231   -1.3248    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.4247    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -0.4877    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -2.7832    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -2.3791    2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -3.4233   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -3.1027    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -2.5954   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035   -1.7322   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.4763   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -0.3167   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4869   -3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    4.3990   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    2.6456   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    1.2805    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -0.0684    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.0052   -0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.3353   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 18 27  1  0
 10  5  1  0
 16 11  1  0
 25 19  1  0
 27 11  1  0
 26 13  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
 27 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Chlorophenyl)-adamantane-1-carboxylic acid (pyridin-4-ylmethyl)amide	MeSH, HMDB
4-Pyridinylmethyl-3-(4-chlorophenyl) adamantane carboxamide	MeSH, HMDB

Chemical Formula

C₂₃H₂₅ClN₂O

Average Molecular Weight

380.92

Monoisotopic Molecular Weight

380.1655411

IUPAC Name

3-(4-chlorophenyl)-N-[(pyridin-4-yl)methyl]adamantane-1-carboxamide

Traditional Name

3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(C=C1)C12CC3CC(CC(C3)(C1)C(=O)NCC1=CC=NC=C1)C2

InChI Identifier

InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)

InChI Key

CAOTVXGYTWCKQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Pyridine
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.56	ALOGPS
logP	4.34	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	5.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.94 m³·mol⁻¹	ChemAxon
Polarizability	42.19 Å³	ChemAxon
Number of Rings	5	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-2H]-	219.217	30932474
DeepCCS	[M+Na]+	194.433	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	193.5	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.7939 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.56 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=NC=C1)C(=O)C12CC3CC(C1)CC(C1=CC=C(Cl)C=C1)(C3)C2	3232.6	Semi standard non polar	33892256
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=NC=C1)C(=O)C12CC3CC(C1)CC(C1=CC=C(Cl)C=C1)(C3)C2	3030.4	Standard non polar	33892256
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(CC1=CC=NC=C1)C(=O)C12CC3CC(C1)CC(C1=CC=C(Cl)C=C1)(C3)C2	3632.3	Standard polar	33892256
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C(=O)C12CC3CC(C1)CC(C1=CC=C(Cl)C=C1)(C3)C2	3458.8	Semi standard non polar	33892256
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C(=O)C12CC3CC(C1)CC(C1=CC=C(Cl)C=C1)(C3)C2	3227.6	Standard non polar	33892256
3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=NC=C1)C(=O)C12CC3CC(C1)CC(C1=CC=C(Cl)C=C1)(C3)C2	3750.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9482000000-fc63fba3d671c8c6c30c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 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-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 10V, Positive-QTOF	splash10-001i-0329000000-f7dafff8b35c5d01918b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 20V, Positive-QTOF	splash10-0ab9-1894000000-bd18259eab347b636760	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 40V, Positive-QTOF	splash10-053r-3890000000-0eb16337d529c9018f1b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 10V, Negative-QTOF	splash10-004i-0009000000-2de7cc3fe61b419f2d09	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 20V, Negative-QTOF	splash10-004i-2239000000-1d6daaade7228e7e7ece	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 40V, Negative-QTOF	splash10-0a6v-9570000000-8c9f091bb55ad6638ae6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 10V, Positive-QTOF	splash10-001i-0009000000-61afe7f5659aa1922e80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 20V, Positive-QTOF	splash10-001i-1239000000-6e691582f6f5dbe2e12d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 40V, Positive-QTOF	splash10-03dm-3941000000-a9c60f422fa1e5331b21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 10V, Negative-QTOF	splash10-004i-0009000000-4f352d1f05e3c88ee816	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 20V, Negative-QTOF	splash10-0059-5009000000-eeb92eff957010c302a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide 40V, Negative-QTOF	splash10-001i-9001000000-e8893a3a915809d008af	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

DB12764

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13079494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Opaganib

METLIN ID

Not Available

PubChem Compound

Not Available

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-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide (HMDB0247745)

MOL for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

3D MOL for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

3D SDF for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

3D-SDF for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

PDB for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

3D PDB for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

SMILES for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

INCHI for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

Structure for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

3D Structure for HMDB0247745 (3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra