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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:44:24 UTC

Update Date

2021-09-26 23:07:21 UTC

HMDB ID

HMDB0253846

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine

Description

L 158809 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 a significant number of articles have been published on L 158809. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethyl-5,7-dimethyl-3-((4-(2-(2h-tetrazol-5-yl)phenyl)phenyl)methyl)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 2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)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

  Mrv1533004241520062D          

 31 35  0  0  0  0            999 V2000
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    3.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    4.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    2.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END

HMDB0253846
     RDKit          3D
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -1.5831   -0.6168   -3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    0.6188   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    0.6593   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.0933   -1.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481    0.2866   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.0580    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264   -0.8154    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    0.3428    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    1.0464    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.4557    4.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.3539    1.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.9891    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    1.2207   -0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.9277   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.0679   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.5399   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.2615   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.5473    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.3947    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -2.6230    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -3.4755    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -3.0925    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -1.8767    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -1.0149    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.2755   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.2726   -0.7734 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770    2.2585   -1.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9168   -1.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7160   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -0.0183    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.7839    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.4021   -3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.4116   -4.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -1.0865   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.6586   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.5566   -3.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -1.2575    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -1.6306   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -0.1924   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.0743    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    2.5554    4.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0166    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.0806    4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    2.4338   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    2.7933    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    0.7429   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.6615   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -2.9086    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -4.4332    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -3.7733    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -1.6027    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    2.4919   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.2627    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    1.1879    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 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  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  2  0
 13  3  1  0
 31 15  1  0
 12  5  1  0
 24 19  1  0
 29 25  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
M  END

  Mrv1533004241520062D          

 31 35  0  0  0  0            999 V2000
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    3.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863    4.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    3.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    2.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253846

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC2=C(N=C(C)C=C2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N7/c1-4-21-26-22-15(2)13-16(3)25-24(22)31(21)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-27-29-30-28-23/h5-13H,4,14H2,1-3H3,(H,27,28,29,30)

> <INCHI_KEY>
YFWXFHNZGKNDBC-UHFFFAOYSA-N

> <FORMULA>
C24H23N7

> <MOLECULAR_WEIGHT>
409.497

> <EXACT_MASS>
409.201493769

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0231084753911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-[4-({2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)phenyl]phenyl}-2H-1,2,3,4-tetrazole

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.575123682

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.399725071339126

> <JCHEM_PKA_STRONGEST_BASIC>
3.637193360826737

> <JCHEM_POLAR_SURFACE_AREA>
85.17

> <JCHEM_REFRACTIVITY>
133.47220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[4-({2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl}methyl)phenyl]phenyl}-2H-1,2,3,4-tetrazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253846
     RDKit          3D
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -1.5831   -0.6168   -3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    0.6188   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    0.6593   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.0933   -1.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481    0.2866   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.0580    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264   -0.8154    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    0.3428    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    1.0464    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.4557    4.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.3539    1.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.9891    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    1.2207   -0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.9277   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.0679   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.5399   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.2615   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.5473    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.3947    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -2.6230    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -3.4755    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -3.0925    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -1.8767    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -1.0149    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.2755   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.2726   -0.7734 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770    2.2585   -1.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9168   -1.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7160   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -0.0183    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.7839    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.4021   -3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.4116   -4.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -1.0865   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.6586   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.5566   -3.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -1.2575    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -1.6306   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -0.1924   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.0743    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    2.5554    4.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0166    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.0806    4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    2.4338   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    2.7933    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    0.7429   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.6615   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -2.9086    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -4.4332    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -3.7733    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -1.6027    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    2.4919   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.2627    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    1.1879    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 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  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  2  0
 13  3  1  0
 31 15  1  0
 12  5  1  0
 24 19  1  0
 29 25  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.281   0.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.787   0.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.769   2.688   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.800   1.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.306   1.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.782   3.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.751   4.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.245   4.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.215   5.297   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.535   6.804   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -5.201   7.574   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -4.057   6.543   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -4.683   5.137   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26    6   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28    5   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0253846
HETATM    1  C1  UNL     1      -1.583  -0.617  -3.459  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.397   0.619  -3.176  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.839   0.659  -1.762  1.00  0.00           C  
HETATM    4  N1  UNL     1      -4.013   0.093  -1.346  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.148   0.287  -0.046  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.116  -0.058   0.889  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.326  -0.815   0.476  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.876   0.343   2.187  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.752   1.046   2.573  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.546   1.456   4.007  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.847   1.354   1.628  1.00  0.00           N  
HETATM   12  C10 UNL     1      -3.029   0.989   0.348  1.00  0.00           C  
HETATM   13  N3  UNL     1      -2.213   1.221  -0.724  1.00  0.00           N  
HETATM   14  C11 UNL     1      -0.958   1.928  -0.726  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.221   1.068  -0.470  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.992   0.540  -1.481  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.077  -0.262  -1.163  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.409  -0.547   0.145  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.557  -1.395   0.479  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.246  -2.623   1.060  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.274  -3.475   1.395  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.572  -3.093   1.147  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.875  -1.877   0.572  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.858  -1.015   0.233  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.150   0.276  -0.370  1.00  0.00           C  
HETATM   26  N4  UNL     1       4.360   1.273  -0.773  1.00  0.00           N  
HETATM   27  N5  UNL     1       5.077   2.259  -1.265  1.00  0.00           N  
HETATM   28  N6  UNL     1       6.355   1.917  -1.189  1.00  0.00           N  
HETATM   29  N7  UNL     1       6.410   0.716  -0.648  1.00  0.00           N  
HETATM   30  C23 UNL     1       1.637  -0.018   1.165  1.00  0.00           C  
HETATM   31  C24 UNL     1       0.550   0.784   0.852  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.210  -1.402  -3.963  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.755  -0.412  -4.187  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.158  -1.086  -2.572  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.304   0.659  -3.831  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.843   1.557  -3.379  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.810  -1.257   1.371  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.015  -1.631  -0.231  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.051  -0.192  -0.087  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.636   0.074   2.932  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.598   2.555   4.121  1.00  0.00           H  
HETATM   42  H11 UNL     1      -4.321   1.017   4.657  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.560   1.081   4.384  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.786   2.434  -1.722  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.972   2.793   0.000  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.768   0.743  -2.518  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.664  -0.662  -1.997  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.225  -2.909   1.248  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.019  -4.433   1.848  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.381  -3.773   1.414  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.925  -1.603   0.388  1.00  0.00           H  
HETATM   52  H21 UNL     1       7.174   2.492  -1.500  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.926  -0.263   2.175  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.041   1.188   1.669  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    4   13
CONECT    4    5
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    7   37   38   39
CONECT    8    9    9   40
CONECT    9   10   11
CONECT   10   41   42   43
CONECT   11   12   12
CONECT   12   13
CONECT   13   14
CONECT   14   15   44   45
CONECT   15   16   16   31
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   30
CONECT   19   20   20   24
CONECT   20   21   48
CONECT   21   22   22   49
CONECT   22   23   50
CONECT   23   24   24   51
CONECT   24   25
CONECT   25   26   29   29
CONECT   26   27   27
CONECT   27   28
CONECT   28   29   52
CONECT   30   31   31   53
CONECT   31   54
END

HMDB0253846
     RDKit          3D
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(...
 54 58  0  0  0  0  0  0  0  0999 V2000
   -1.5831   -0.6168   -3.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    0.6188   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    0.6593   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.0933   -1.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1481    0.2866   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159   -0.0580    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3264   -0.8154    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    0.3428    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    1.0464    2.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.4557    4.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    1.3539    1.6279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.9891    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    1.2207   -0.7244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.9277   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    1.0679   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.5399   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.2615   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -0.5473    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -1.3947    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -2.6230    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -3.4755    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -3.0925    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -1.8767    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585   -1.0149    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.2755   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    1.2726   -0.7734 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0770    2.2585   -1.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    1.9168   -1.1889 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102    0.7160   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -0.0183    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.7839    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.4021   -3.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7549   -0.4116   -4.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -1.0865   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    0.6586   -3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.5566   -3.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -1.2575    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -1.6306   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0506   -0.1924   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358    0.0743    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    2.5554    4.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    1.0166    4.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598    1.0806    4.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    2.4338   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    2.7933    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    0.7429   -2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.6615   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -2.9086    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190   -4.4332    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -3.7733    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -1.6027    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    2.4919   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.2627    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    1.1879    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 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  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 18 30  1  0
 30 31  2  0
 13  3  1  0
 31 15  1  0
 12  5  1  0
 24 19  1  0
 29 25  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 28 52  1  0
 30 53  1  0
 31 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₃N₇

Average Molecular Weight

409.497

Monoisotopic Molecular Weight

409.201493769

IUPAC Name

5-{2-[4-({2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)phenyl]phenyl}-2H-1,2,3,4-tetrazole

Traditional Name

5-{2-[4-({2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl}methyl)phenyl]phenyl}-2H-1,2,3,4-tetrazole

CAS Registry Number

Not Available

SMILES

CCC1=NC2=C(N=C(C)C=C2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1

InChI Identifier

InChI=1S/C24H23N7/c1-4-21-26-22-15(2)13-16(3)25-24(22)31(21)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-27-29-30-28-23/h5-13H,4,14H2,1-3H3,(H,27,28,29,30)

InChI Key

YFWXFHNZGKNDBC-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
Phenyltetrazole
Imidazopyridine
Methylpyridine
N-substituted imidazole
Pyridine
Tetrazole
Azole
Imidazole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen 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	4.41	ALOGPS
logP	5.58	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.47 m³·mol⁻¹	ChemAxon
Polarizability	45.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	192.163	30932474
DeepCCS	[M-H]-	189.805	30932474
DeepCCS	[M-2H]-	223.519	30932474
DeepCCS	[M+Na]+	198.73	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.5	32859911
AllCCS	[M+NH4]+	205.6	32859911
AllCCS	[M+Na]+	206.3	32859911
AllCCS	[M-H]-	201.7	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine	CCC1=NC2=C(N=C(C)C=C2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	4355.9	Standard polar	33892256
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine	CCC1=NC2=C(N=C(C)C=C2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	3825.2	Standard non polar	33892256
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine	CCC1=NC2=C(N=C(C)C=C2C)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1	3983.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine,1TMS,isomer #1	CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	4064.3	Semi standard non polar	33892256
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine,1TMS,isomer #1	CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	3846.5	Standard non polar	33892256
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine,1TMS,isomer #1	CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1	5163.2	Standard polar	33892256
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine,1TBDMS,isomer #1	CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4173.4	Semi standard non polar	33892256
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine,1TBDMS,isomer #1	CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	4022.8	Standard non polar	33892256
2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine,1TBDMS,isomer #1	CCC1=NC2=C(C)C=C(C)N=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1	5052.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001c-0978000000-ed15c7bb7f4c119636ae	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

159247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

183134

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 2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine (HMDB0253846)

MOL for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

3D MOL for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

3D SDF for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

3D-SDF for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

PDB for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

3D PDB for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

SMILES for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

INCHI for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

Structure for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

3D Structure for HMDB0253846 (2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra