Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:54:08 UTC

Update Date

2021-09-26 23:14:23 UTC

HMDB ID

HMDB0257810

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid

Description

1-[5-({2-cyclopropyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylic acid belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review very few articles have been published on 1-[5-({2-cyclopropyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[5-(2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112120542D          

 28 32  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -2.4596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -4.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -4.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -4.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -4.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
  4 28  1  0  0  0  0
M  END

HMDB0257810
     RDKit          3D
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-y...
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.4075    0.7816    3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    0.4382    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.9016    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    0.6250   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.1209   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -0.1500   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.5996   -1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.3195   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.0066   -2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -1.3543   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -2.6353   -3.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.3398    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -2.0091    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.1013    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.2339    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    0.4768    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.2868    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    0.9214    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    2.3691    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    3.0465    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    3.0650    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    0.6307   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    0.6962   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.4606    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    0.2155    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -0.8887   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.6119    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.3116    1.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.9145    4.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.0054    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    1.7742    3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.5042    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    2.0323   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.2262   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    0.3360   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -2.5581   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.4323   -3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.3330   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -3.5329   -3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.6354   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.9681    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -2.2553    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -0.1647    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    1.2013    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018    3.2397   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.3784   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    1.4078   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    0.9074   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640    0.4438    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.6642    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -0.8623    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 12 27  1  0
 27 28  2  0
 28  2  1  0
 27  6  1  0
 11  9  1  0
 26 14  1  0
 25 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  END


  Mrv1652309112120542D          

 28 32  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -2.4596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -4.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -4.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -4.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811   -3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -4.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -2.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257810

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=C(N=C(C3CC3)N2CC2=CC=C(S2)C2(CC=CC2)C(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O2S/c1-13-11-14(2)23-20-18(13)24-19(15-5-6-15)25(20)12-16-7-8-17(28-16)22(21(26)27)9-3-4-10-22/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,26,27)

> <INCHI_KEY>
WAOGHRFLOKDOJQ-UHFFFAOYSA-N

> <FORMULA>
C22H23N3O2S

> <MOLECULAR_WEIGHT>
393.51

> <EXACT_MASS>
393.151098167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7265875854902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.416779913104379

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.427974712806789

> <JCHEM_PKA_STRONGEST_BASIC>
3.615201699641488

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
109.31960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-({2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257810
     RDKit          3D
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-y...
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.4075    0.7816    3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    0.4382    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.9016    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    0.6250   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.1209   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -0.1500   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.5996   -1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.3195   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.0066   -2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -1.3543   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -2.6353   -3.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.3398    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -2.0091    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.1013    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.2339    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    0.4768    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.2868    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    0.9214    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    2.3691    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    3.0465    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    3.0650    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    0.6307   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    0.6962   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.4606    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    0.2155    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -0.8887   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.6119    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.3116    1.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.9145    4.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.0054    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    1.7742    3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.5042    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    2.0323   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.2262   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    0.3360   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -2.5581   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.4323   -3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.3330   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -3.5329   -3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.6354   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.9681    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -2.2553    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -0.1647    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    1.2013    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018    3.2397   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.3784   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    1.4078   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    0.9074   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640    0.4438    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.6642    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -0.8623    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 12 27  1  0
 27 28  2  0
 28  2  1  0
 27  6  1  0
 11  9  1  0
 26 14  1  0
 25 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  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       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.877  -3.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.408  -2.924   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.035  -4.331   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.890  -5.361   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       3.557  -4.591   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       5.051  -6.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.527  -8.357   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.281  -9.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.036  -8.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.511  -6.893   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.558  -6.573   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.588  -7.717   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.034  -5.108   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.457   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.457   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   21   22                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    9   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25                                                       
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0257810
HETATM    1  C1  UNL     1       4.408   0.782   3.661  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.062   0.438   2.234  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.860   0.902   1.204  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.601   0.625  -0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.455   1.121  -1.225  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.490  -0.150  -0.385  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.955  -0.600  -1.512  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.861  -1.319  -1.202  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.958  -2.007  -2.166  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.893  -1.354  -3.513  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.633  -2.635  -3.385  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.682  -1.340   0.130  1.00  0.00           N  
HETATM   13  C11 UNL     1       0.616  -2.009   0.844  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.557  -1.101   1.017  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.828  -0.234   2.045  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.960   0.477   1.963  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.755   0.287   0.873  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.053   0.921   0.510  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.058   2.369   0.710  1.00  0.00           C  
HETATM   20  O1  UNL     1      -3.091   3.046   1.141  1.00  0.00           O  
HETATM   21  O2  UNL     1      -5.220   3.065   0.402  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.320   0.631  -0.946  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.790   0.696  -1.059  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.316   0.461   0.129  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.235   0.216   1.152  1.00  0.00           C  
HETATM   26  S1  UNL     1      -1.893  -0.889  -0.018  1.00  0.00           S  
HETATM   27  C22 UNL     1       2.692  -0.612   0.670  1.00  0.00           C  
HETATM   28  N3  UNL     1       2.991  -0.312   1.944  1.00  0.00           N  
HETATM   29  H1  UNL     1       3.445   0.914   4.200  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.005  -0.005   4.131  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.912   1.774   3.701  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.717   1.504   1.467  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.014   2.032  -0.973  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.841   1.226  -2.143  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.221   0.336  -1.477  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.103  -2.558  -1.779  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.473  -0.432  -3.694  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.094  -1.333  -4.047  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.165  -3.533  -3.840  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.740  -2.635  -3.432  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.321  -2.968   0.396  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.954  -2.255   1.890  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.097  -0.165   2.889  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.255   1.201   2.752  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.502   3.240  -0.570  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.934  -0.378  -1.203  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.817   1.408  -1.559  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.340   0.907  -1.988  1.00  0.00           H  
HETATM   49  H21 UNL     1      -7.364   0.444   0.345  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.536   0.664   2.102  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.056  -0.862   1.208  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    6    6
CONECT    5   33   34   35
CONECT    6    7   27
CONECT    7    8    8
CONECT    8    9   12
CONECT    9   10   11   36
CONECT   10   11   37   38
CONECT   11   39   40
CONECT   12   13   27
CONECT   13   14   41   42
CONECT   14   15   15   26
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   26
CONECT   18   19   22   25
CONECT   19   20   20   21
CONECT   21   45
CONECT   22   23   46   47
CONECT   23   24   24   48
CONECT   24   25   49
CONECT   25   50   51
CONECT   27   28   28
END

HMDB0257810
     RDKit          3D
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-y...
 51 55  0  0  0  0  0  0  0  0999 V2000
    4.4075    0.7816    3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    0.4382    2.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    0.9016    1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    0.6250   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.1209   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -0.1500   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.5996   -1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.3195   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.0066   -2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8930   -1.3543   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328   -2.6353   -3.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.3398    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6163   -2.0091    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -1.1013    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.2339    2.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    0.4768    1.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    0.2868    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0529    0.9214    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    2.3691    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909    3.0465    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    3.0650    0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3197    0.6307   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    0.6962   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3165    0.4606    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    0.2155    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8932   -0.8887   -0.0182 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -0.6119    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.3116    1.9436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451    0.9145    4.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -0.0054    4.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    1.7742    3.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    1.5042    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    2.0323   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.2262   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    0.3360   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -2.5581   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728   -0.4323   -3.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.3330   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652   -3.5329   -3.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.6354   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -2.9681    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -2.2553    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -0.1647    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    1.2013    2.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018    3.2397   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.3784   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173    1.4078   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    0.9074   -1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640    0.4438    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.6642    2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -0.8623    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 12 27  1  0
 27 28  2  0
 28  2  1  0
 27  6  1  0
 11  9  1  0
 26 14  1  0
 25 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[5-({2-cyclopropyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylate	Generator
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylate	Generator
1-(5-(2-Cyclopropyl-5,7-dimethylimidazo(4,5-b)pyridin-3-ylmethyl)thiophen-2-yl)cyclopent-3-enecarboxylic acid	MeSH

Chemical Formula

C₂₂H₂₃N₃O₂S

Average Molecular Weight

393.51

Monoisotopic Molecular Weight

393.151098167

IUPAC Name

1-[5-({2-cyclopropyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylic acid

Traditional Name

1-[5-({2-cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl}methyl)thiophen-2-yl]cyclopent-3-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NC2=C(N=C(C3CC3)N2CC2=CC=C(S2)C2(CC=CC2)C(O)=O)C(C)=C1

InChI Identifier

InChI=1S/C22H23N3O2S/c1-13-11-14(2)23-20-18(13)24-19(15-5-6-15)25(20)12-16-7-8-17(28-16)22(21(26)27)9-3-4-10-22/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,26,27)

InChI Key

WAOGHRFLOKDOJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Not Available

Direct Parent

Imidazopyridines

Alternative Parents

Substituents

Imidazopyridine
Methylpyridine
2,5-disubstituted thiophene
N-substituted imidazole
Pyridine
Azole
Imidazole
Thiophene
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	4.47	ALOGPS
logP	4.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	3.62	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	109.32 m³·mol⁻¹	ChemAxon
Polarizability	42.73 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]+	196.838	30932474
DeepCCS	[M-H]-	194.48	30932474
DeepCCS	[M-2H]-	227.984	30932474
DeepCCS	[M+Na]+	203.213	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid	CC1=NC2=C(N=C(C3CC3)N2CC2=CC=C(S2)C2(CC=CC2)C(O)=O)C(C)=C1	3557.4	Standard polar	33892256
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid	CC1=NC2=C(N=C(C3CC3)N2CC2=CC=C(S2)C2(CC=CC2)C(O)=O)C(C)=C1	3034.6	Standard non polar	33892256
1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid	CC1=NC2=C(N=C(C3CC3)N2CC2=CC=C(S2)C2(CC=CC2)C(O)=O)C(C)=C1	3384.8	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 - 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-5936000000-6fa6019eb763f332883e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

8128097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9952487

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 1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid (HMDB0257810)

MOL for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D MOL for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D SDF for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D-SDF for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

PDB for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D PDB for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

SMILES for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

INCHI for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

Structure for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

3D Structure for HMDB0257810 (1-[5-(2-Cyclopropyl-5,7-dimethylimidazo[4,5-b]pyridin-3-ylmethyl)thiophen-2-yl]cyclopent-3-ene carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra