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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:15 UTC

Update Date

2021-09-26 23:03:48 UTC

HMDB ID

HMDB0251663

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine

Description

4'-({2-cyclopropyl-7-methyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid 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 4'-({2-cyclopropyl-7-methyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-((2'-carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3h-imidazo(4,5-b)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine 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


  Mrv1652309112111032D          

 29 33  0  0  0  0            999 V2000
    0.7145   -1.2375    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 N   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
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    5.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    4.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    3.1893    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0251663
     RDKit          3D
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)p...
 50 54  0  0  0  0  0  0  0  0999 V2000
    5.2102   -2.6503    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -1.8042    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.0293    2.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -1.2094    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.2107    2.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.0024    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.7663    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.3030   -0.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.7661   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.4586   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.7444   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.6944   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    0.9367    0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.9168    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.4439    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.7947    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.3234    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    0.4639   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -0.0270   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.8791   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    0.4478   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -0.8808   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -1.7728   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -1.3457   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -2.3750   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -2.1197    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -3.7016    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.1135   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    1.5754   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -2.5683   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -3.7255    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -2.3802    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -2.8442    3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -1.4256    4.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.7755   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.0681   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    2.8372   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    2.8452   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    3.3483   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    2.9358    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.0717    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.6357    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.1749    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    1.9134   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1901    1.1295   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -1.2563   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938   -2.8292   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -4.0020    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    1.2200   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.0655   -1.6830 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 28  1  0
 28 29  2  0
  7  2  1  0
 12 10  1  0
 29 15  1  0
 13  6  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv1652309112111032D          

 29 33  0  0  0  0            999 V2000
    0.7145   -1.2375    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 N   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
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    5.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    5.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    4.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    3.1893    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251663

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2N=C(C3CC3)N(CC3=CC=C(C=C3)C3=CC=CC=C3C(O)=O)C2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N3O2/c1-15-12-13-25-23-21(15)26-22(18-10-11-18)27(23)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)24(28)29/h2-9,12-13,18H,10-11,14H2,1H3,(H,28,29)

> <INCHI_KEY>
VWWMGPCUZVOLLK-UHFFFAOYSA-N

> <FORMULA>
C24H21N3O2

> <MOLECULAR_WEIGHT>
383.451

> <EXACT_MASS>
383.163376928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.89985091825815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-({2-cyclopropyl-7-methyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.613593032921521

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8098729140520216

> <JCHEM_PKA_STRONGEST_BASIC>
3.088173771858742

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
111.547

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-({2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251663
     RDKit          3D
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)p...
 50 54  0  0  0  0  0  0  0  0999 V2000
    5.2102   -2.6503    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -1.8042    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.0293    2.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -1.2094    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.2107    2.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.0024    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.7663    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.3030   -0.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.7661   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.4586   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.7444   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.6944   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    0.9367    0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.9168    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.4439    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.7947    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.3234    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    0.4639   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -0.0270   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.8791   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    0.4478   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -0.8808   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -1.7728   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -1.3457   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -2.3750   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -2.1197    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -3.7016    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.1135   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    1.5754   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -2.5683   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -3.7255    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -2.3802    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -2.8442    3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -1.4256    4.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.7755   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.0681   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    2.8372   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    2.8452   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    3.3483   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    2.9358    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.0717    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.6357    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.1749    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    1.9134   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1901    1.1295   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -1.2563   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938   -2.8292   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -4.0020    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    1.2200   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.0655   -1.6830 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 28  1  0
 28 29  2  0
  7  2  1  0
 12 10  1  0
 29 15  1  0
 13  6  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  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  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.465   2.016   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.243   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.243   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.910   4.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.386   6.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.355   7.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.151   6.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.627   5.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.596   4.305   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.181   8.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.705   9.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.736  10.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.242  10.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.718   8.883   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.688   7.738   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.164   6.273   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.133   5.129   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.670   5.953   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11                                                       
CONECT   14    8   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0251663
HETATM    1  C1  UNL     1       5.210  -2.650   1.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.150  -1.804   1.589  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.692  -2.029   2.864  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.700  -1.209   3.360  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.184  -0.211   2.627  1.00  0.00           N  
HETATM    6  C5  UNL     1       2.650  -0.002   1.367  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.617  -0.766   0.821  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.833  -0.303  -0.393  1.00  0.00           N  
HETATM    9  C7  UNL     1       3.022   0.766  -0.672  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.084   1.459  -1.966  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.955   2.744  -1.989  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.508   2.694  -2.383  1.00  0.00           C  
HETATM   13  N3  UNL     1       2.295   0.937   0.431  1.00  0.00           N  
HETATM   14  C11 UNL     1       1.265   1.917   0.652  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.101   1.444   0.311  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.843   0.795   1.307  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.116   0.323   1.076  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.737   0.464  -0.155  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.074  -0.027  -0.450  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.095   0.879  -0.791  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.385   0.448  -1.022  1.00  0.00           C  
HETATM   22  C19 UNL     1      -6.713  -0.881  -0.927  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.729  -1.773  -0.597  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.407  -1.346  -0.360  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.431  -2.375  -0.078  1.00  0.00           C  
HETATM   26  O1  UNL     1      -2.226  -2.120   0.065  1.00  0.00           O  
HETATM   27  O2  UNL     1      -3.832  -3.702   0.041  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.993   1.113  -1.149  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.721   1.575  -0.890  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.256  -2.568  -0.095  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.989  -3.725   1.263  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.223  -2.380   1.413  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.101  -2.844   3.485  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.366  -1.426   4.381  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.466   0.776  -2.803  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.258   3.068  -0.992  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.749   2.837  -2.737  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.398   2.845  -3.515  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.775   3.348  -1.920  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.496   2.936   0.318  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.216   2.072   1.782  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.449   0.636   2.306  1.00  0.00           H  
HETATM   43  H14 UNL     1      -2.674  -0.175   1.887  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.850   1.913  -0.867  1.00  0.00           H  
HETATM   45  H16 UNL     1      -7.190   1.130  -1.287  1.00  0.00           H  
HETATM   46  H17 UNL     1      -7.713  -1.256  -1.100  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.994  -2.829  -0.523  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.506  -4.002   0.759  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.481   1.220  -2.103  1.00  0.00           H  
HETATM   50  H21 UNL     1      -0.196   2.066  -1.683  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    7
CONECT    3    4   33
CONECT    4    5    5   34
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   13
CONECT   10   11   12   35
CONECT   11   12   36   37
CONECT   12   38   39
CONECT   13   14
CONECT   14   15   40   41
CONECT   15   16   16   29
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   28
CONECT   19   20   20   24
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   48
CONECT   28   29   29   49
CONECT   29   50
END

HMDB0251663
     RDKit          3D
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)p...
 50 54  0  0  0  0  0  0  0  0999 V2000
    5.2102   -2.6503    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -1.8042    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -2.0293    2.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -1.2094    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845   -0.2107    2.6273 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.0024    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174   -0.7663    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330   -0.3030   -0.3925 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    0.7661   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.4586   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.7444   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    2.6944   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    0.9367    0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.9168    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.4439    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.7947    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164    0.3234    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    0.4639   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -0.0270   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.8791   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3849    0.4478   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -0.8808   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7285   -1.7728   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069   -1.3457   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -2.3750   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -2.1197    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8319   -3.7016    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    1.1135   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    1.5754   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -2.5683   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893   -3.7255    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -2.3802    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -2.8442    3.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -1.4256    4.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.7755   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    3.0681   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    2.8372   -2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    2.8452   -3.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750    3.3483   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    2.9358    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.0717    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    0.6357    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.1749    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8497    1.9134   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1901    1.1295   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7129   -1.2563   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9938   -2.8292   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -4.0020    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    1.2200   -2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    2.0655   -1.6830 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 28  1  0
 28 29  2  0
  7  2  1  0
 12 10  1  0
 29 15  1  0
 13  6  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-({2-cyclopropyl-7-methyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-carboxylate	Generator

Chemical Formula

C₂₄H₂₁N₃O₂

Average Molecular Weight

383.451

Monoisotopic Molecular Weight

383.163376928

IUPAC Name

4'-({2-cyclopropyl-7-methyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid

Traditional Name

4'-({2-cyclopropyl-7-methylimidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C2N=C(C3CC3)N(CC3=CC=C(C=C3)C3=CC=CC=C3C(O)=O)C2=NC=C1

InChI Identifier

InChI=1S/C24H21N3O2/c1-15-12-13-25-23-21(15)26-22(18-10-11-18)27(23)14-16-6-8-17(9-7-16)19-4-2-3-5-20(19)24(28)29/h2-9,12-13,18H,10-11,14H2,1H3,(H,28,29)

InChI Key

VWWMGPCUZVOLLK-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
Benzoic acid or derivatives
Benzoic acid
Imidazopyridine
Benzoyl
Methylpyridine
Pyridine
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen 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)

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	4.46	ALOGPS
logP	4.61	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	3.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.55 m³·mol⁻¹	ChemAxon
Polarizability	41.9 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+H]+	200.775	30932474
DeepCCS	[M-H]-	198.418	30932474
DeepCCS	[M-2H]-	231.792	30932474
DeepCCS	[M+Na]+	207.02	30932474
AllCCS	[M+H]+	195.0	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine	CC1=C2N=C(C3CC3)N(CC3=CC=C(C=C3)C3=CC=CC=C3C(O)=O)C2=NC=C1	4405.5	Standard polar	33892256
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine	CC1=C2N=C(C3CC3)N(CC3=CC=C(C=C3)C3=CC=CC=C3C(O)=O)C2=NC=C1	2874.7	Standard non polar	33892256
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine	CC1=C2N=C(C3CC3)N(CC3=CC=C(C=C3)C3=CC=CC=C3C(O)=O)C2=NC=C1	3553.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-02tc-3859000000-d64f46e37ab4004b77a1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine 10V, Positive-QTOF	splash10-014i-0009000000-95b564ef4f8641781e49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine 20V, Positive-QTOF	splash10-014i-0519000000-19772e808cf877dda8c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine 40V, Positive-QTOF	splash10-014i-0914000000-96dc0987220d3066dc20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine 10V, Negative-QTOF	splash10-000i-0009000000-fea887ceca929c357d7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine 20V, Negative-QTOF	splash10-000i-0019000000-80ef6f41bc41eed48a7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine 40V, Negative-QTOF	splash10-00lr-1944000000-3919cda0d28ee124a0b2	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

116488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine (HMDB0251663)

MOL for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

3D MOL for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

3D SDF for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

3D-SDF for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

PDB for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

3D PDB for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

SMILES for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

INCHI for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

Structure for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

3D Structure for HMDB0251663 (3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra