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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:05:55 UTC

Update Date

2021-09-26 23:17:57 UTC

HMDB ID

HMDB0260034

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one

Description

1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[(4-aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one 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

  Mrv1652309122101062D          

 27 30  0  0  0  0            999 V2000
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1957   -4.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -3.9893    0.0000 O   0  5  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
    1.3556    0.1271    0.0000 C   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 N   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
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   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
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END

HMDB0260034
     RDKit          3D
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.6065    2.6189    0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    1.7658    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    2.2480   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.4329   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    0.0652   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8091   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.9025   -1.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.1262   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    0.8502   -2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.5435   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.0132   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -0.9101    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -0.5029    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    0.8517    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    1.7846   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    3.1779   -0.2738 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8549    3.6186   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    4.0548   -0.5473 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1409    1.3145   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -1.5967    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.3788    1.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -3.3943    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -3.6589    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.8724    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -1.8310   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.4253   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.4130    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.6462    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190    3.2466    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    3.3028   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    1.8383   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.4507   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.8246   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -1.9840    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -1.2025    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    1.2188    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    2.0048   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -3.9894    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -4.4901    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -3.0832    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -1.4684    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    0.0044    1.0570 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25  7  1  0
 19 11  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
M  CHG  2  16   1  18  -1
M  END

  Mrv1652309122101062D          

 27 30  0  0  0  0            999 V2000
   -1.4604   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1957   -4.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -3.9893    0.0000 O   0  5  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
    1.3556    0.1271    0.0000 C   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 N   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
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   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
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097    3.2065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0260034

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(CN2C(=O)N(C3=C2C=CC=N3)C2=CC(=CC=C2)[N+]([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N5O3/c20-14-8-6-13(7-9-14)12-22-17-5-2-10-21-18(17)23(19(22)25)15-3-1-4-16(11-15)24(26)27/h1-11H,12,20H2

> <INCHI_KEY>
YIBDNDSKEGXBLL-UHFFFAOYSA-N

> <FORMULA>
C19H15N5O3

> <MOLECULAR_WEIGHT>
361.361

> <EXACT_MASS>
361.117489363

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.332484720110436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-aminophenyl)methyl]-3-(3-nitrophenyl)-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.1056830533333324

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9586630865926558

> <JCHEM_POLAR_SURFACE_AREA>
105.60000000000001

> <JCHEM_REFRACTIVITY>
99.79429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260034
     RDKit          3D
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.6065    2.6189    0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    1.7658    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    2.2480   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.4329   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    0.0652   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8091   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.9025   -1.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.1262   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    0.8502   -2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.5435   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.0132   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -0.9101    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -0.5029    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    0.8517    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    1.7846   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    3.1779   -0.2738 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8549    3.6186   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    4.0548   -0.5473 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1409    1.3145   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -1.5967    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.3788    1.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -3.3943    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -3.6589    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.8724    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -1.8310   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.4253   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.4130    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.6462    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190    3.2466    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    3.3028   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    1.8383   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.4507   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.8246   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -1.9840    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -1.2025    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    1.2188    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    2.0048   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -3.9894    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -4.4901    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -3.0832    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -1.4684    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    0.0044    1.0570 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25  7  1  0
 19 11  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
M  CHG  2  16   1  18  -1
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.189  -6.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.696  -6.943   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.841  -7.767   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       0.365  -9.231   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.348  -7.447   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.348   4.841   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.824   3.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.793   2.232   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.378   5.985   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   12   18   20                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0260034
HETATM    1  N1  UNL     1      -5.607   2.619   0.672  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.658   1.766   0.057  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.743   2.248  -0.858  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.820   1.433  -1.459  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.785   0.065  -1.152  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.798  -0.809  -1.797  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.543  -0.903  -1.111  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.567  -0.126  -1.252  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.649   0.850  -2.058  1.00  0.00           O  
HETATM   10  N3  UNL     1       1.531  -0.543  -0.429  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.852  -0.013  -0.255  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.865  -0.910   0.020  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.172  -0.503   0.204  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.414   0.852   0.100  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.435   1.785  -0.173  1.00  0.00           C  
HETATM   16  N4  UNL     1       4.723   3.178  -0.274  1.00  0.00           N1+
HETATM   17  O2  UNL     1       5.855   3.619  -0.123  1.00  0.00           O  
HETATM   18  O3  UNL     1       3.703   4.055  -0.547  1.00  0.00           O1-
HETATM   19  C12 UNL     1       3.141   1.314  -0.348  1.00  0.00           C  
HETATM   20  C13 UNL     1       1.023  -1.597   0.240  1.00  0.00           C  
HETATM   21  N5  UNL     1       1.606  -2.379   1.195  1.00  0.00           N  
HETATM   22  C14 UNL     1       0.951  -3.394   1.759  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.344  -3.659   1.367  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.935  -2.872   0.405  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.260  -1.831  -0.172  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.692  -0.425  -0.242  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.613   0.413   0.352  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.723   2.646   1.708  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.219   3.247   0.115  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.770   3.303  -1.095  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.114   1.838  -2.173  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.674  -0.451  -2.860  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.269  -1.825  -1.912  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.686  -1.984   0.105  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.979  -1.202   0.421  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.427   1.219   0.237  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.311   2.005  -0.569  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.460  -3.989   2.517  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.836  -4.490   1.850  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.944  -3.083   0.101  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.698  -1.468   0.019  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.308   0.004   1.057  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3   27
CONECT    3    4   30
CONECT    4    5    5   31
CONECT    5    6   26
CONECT    6    7   32   33
CONECT    7    8   25
CONECT    8    9    9   10
CONECT   10   11   20
CONECT   11   12   12   19
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   19   37
CONECT   20   21   21   25
CONECT   21   22
CONECT   22   23   23   38
CONECT   23   24   39
CONECT   24   25   25   40
CONECT   26   27   27   41
CONECT   27   42
END

HMDB0260034
     RDKit          3D
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.6065    2.6189    0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    1.7658    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    2.2480   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.4329   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    0.0652   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8091   -1.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -0.9025   -1.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.1262   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486    0.8502   -2.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -0.5435   -0.4286 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.0132   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -0.9101    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -0.5029    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    0.8517    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    1.7846   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    3.1779   -0.2738 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.8549    3.6186   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    4.0548   -0.5473 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1409    1.3145   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -1.5967    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.3788    1.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -3.3943    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -3.6589    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -2.8724    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -1.8310   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.4253   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    0.4130    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    2.6462    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2190    3.2466    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    3.3028   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    1.8383   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -0.4507   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -1.8246   -1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -1.9840    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790   -1.2025    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4274    1.2188    0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    2.0048   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -3.9894    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -4.4901    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -3.0832    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981   -1.4684    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    0.0044    1.0570 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25  7  1  0
 19 11  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 19 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
M  CHG  2  16   1  18  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₅N₅O₃

Average Molecular Weight

361.361

Monoisotopic Molecular Weight

361.117489363

IUPAC Name

1-[(4-aminophenyl)methyl]-3-(3-nitrophenyl)-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

Traditional Name

1-[(4-aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one

CAS Registry Number

Not Available

SMILES

NC1=CC=C(CN2C(=O)N(C3=C2C=CC=N3)C2=CC(=CC=C2)[N+]([O-])=O)C=C1

InChI Identifier

InChI=1S/C19H15N5O3/c20-14-8-6-13(7-9-14)12-22-17-5-2-10-21-18(17)23(19(22)25)15-3-1-4-16(11-15)24(26)27/h1-11H,12,20H2

InChI Key

YIBDNDSKEGXBLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

1-phenylimidazole
Imidazopyridinone
Imidazopyridine
Nitrobenzene
Nitroaromatic compound
Aniline or substituted anilines
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
Benzenoid
Heteroaromatic compound
C-nitro compound
Organic nitro compound
Urea
Organic oxoazanium
Azacycle
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic cation
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	2.18	ALOGPS
logP	3.11	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.79 m³·mol⁻¹	ChemAxon
Polarizability	36.33 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	183.063	32859911
AllCCS	[M+H-H2O]+	180.176	32859911
AllCCS	[M+Na]+	186.493	32859911
AllCCS	[M+NH4]+	185.728	32859911
AllCCS	[M-H]-	182.805	32859911
AllCCS	[M+Na-2H]-	181.607	32859911
AllCCS	[M+HCOO]-	180.434	32859911
DeepCCS	[M+H]+	192.266	30932474
DeepCCS	[M-H]-	189.875	30932474
DeepCCS	[M-2H]-	222.759	30932474
DeepCCS	[M+Na]+	198.326	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one	NC1=CC=C(CN2C(=O)N(C3=C2C=CC=N3)C2=CC(=CC=C2)[N+]([O-])=O)C=C1	4710.4	Standard polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one	NC1=CC=C(CN2C(=O)N(C3=C2C=CC=N3)C2=CC(=CC=C2)[N+]([O-])=O)C=C1	3556.1	Standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one	NC1=CC=C(CN2C(=O)N(C3=C2C=CC=N3)C2=CC(=CC=C2)[N+]([O-])=O)C=C1	3722.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1	3708.6	Semi standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1	3311.2	Standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1	4667.0	Standard polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1)[Si](C)(C)C	3498.4	Semi standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1)[Si](C)(C)C	3311.8	Standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1)[Si](C)(C)C	4346.7	Standard polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1	3911.8	Semi standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1	3505.7	Standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1	4665.0	Standard polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C	3929.1	Semi standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C	3713.4	Standard non polar	33892256
1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(CN2C(=O)N(C3=CC=CC([N+](=O)[O-])=C3)C3=NC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C	4310.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-1923000000-3af897bddbcd27da0108	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one 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

7974782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9799017

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-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one (HMDB0260034)

MOL for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

3D MOL for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

3D SDF for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

3D-SDF for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

PDB for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

3D PDB for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

SMILES for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

INCHI for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

Structure for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

3D Structure for HMDB0260034 (1-[(4-Aminophenyl)methyl]-3-(3-nitrophenyl)imidazo[4,5-b]pyridin-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra