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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:52:37 UTC

Update Date

2021-09-26 23:17:45 UTC

HMDB ID

HMDB0259911

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester

Description

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester, also known as 1,4-dihydro-2-(imidazol-1-yl-methyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid 3-ethyl 5-methyl diester or 3-ethyl 5-methyl 2-[(1H-imidazol-1-yl)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid, belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-pyridinedicarboxylic acid, 1,4-dihydro-2-(1h-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester 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

  Mrv1652309122100522D          

 31 33  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  6 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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END

HMDB0259911
     RDKit          3D
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methy...
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.5497    1.6403   -4.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.0846   -3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.1977   -2.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    1.0536   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    1.7734   -1.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.2015   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.5772    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -0.6686   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -0.2574    0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -0.9794    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -0.1642    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    1.0553    1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    1.0067    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4211    1.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.3810    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.2620    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.5951    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.5367    2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -1.2364    3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.2968    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.2936    3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2889    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -0.0624   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.3323   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6435   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -0.7218   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.5442   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    1.5047   -1.7617 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6435    1.2019   -2.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    2.7647   -1.2019 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6774    0.8510   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.5619   -3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.7660   -5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    2.2039   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.1706   -3.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    3.0821   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.8258   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -0.3819   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -2.0475    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -0.3836    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    1.8885   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -2.0416    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.9224    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -1.5815    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -2.8210    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.0483    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    1.3134    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.3446    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.3569    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -2.0608   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -2.6576   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.9974   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    1.8510   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  2  0
 22  6  1  0
 31 23  1  0
 13  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 31 53  1  0
M  CHG  2  28   1  30  -1
M  END

  Mrv1652309122100522D          

 31 33  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
  6 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
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
M  CHG  2  18   1  20  -1
M  END
> <DATABASE_ID>
HMDB0259911

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(CN2C=CN=C2)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3

> <INCHI_KEY>
BFLKGKGRZKABHQ-UHFFFAOYSA-N

> <FORMULA>
C21H22N4O6

> <MOLECULAR_WEIGHT>
426.429

> <EXACT_MASS>
426.153934444

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.44484161646774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 2-[(1H-imidazol-1-yl)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
1.7224211970000005

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.26757061573267

> <JCHEM_PKA_STRONGEST_BASIC>
6.743226166539754

> <JCHEM_POLAR_SURFACE_AREA>
125.58999999999999

> <JCHEM_REFRACTIVITY>
113.10099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl 5-methyl 2-(imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259911
     RDKit          3D
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methy...
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.5497    1.6403   -4.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.0846   -3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.1977   -2.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    1.0536   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    1.7734   -1.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.2015   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.5772    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -0.6686   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -0.2574    0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -0.9794    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -0.1642    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    1.0553    1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    1.0067    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4211    1.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.3810    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.2620    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.5951    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.5367    2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -1.2364    3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.2968    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.2936    3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2889    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -0.0624   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.3323   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6435   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -0.7218   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.5442   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    1.5047   -1.7617 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6435    1.2019   -2.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    2.7647   -1.2019 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6774    0.8510   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.5619   -3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.7660   -5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    2.2039   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.1706   -3.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    3.0821   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.8258   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -0.3819   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -2.0475    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -0.3836    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    1.8885   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -2.0416    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.9224    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -1.5815    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -2.8210    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.0483    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    1.3134    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.3446    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.3569    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -2.0608   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -2.6576   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.9974   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    1.8510   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  2  0
 22  6  1  0
 31 23  1  0
 13  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 31 53  1  0
M  CHG  2  28   1  30  -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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.247  -7.835   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.231  -9.300   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25    9                                                            
CONECT   26    7   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0259911
HETATM    1  C1  UNL     1      -0.550   1.640  -4.127  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.727   2.085  -3.277  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.817   1.198  -2.178  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.814   1.054  -1.301  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.248   1.773  -1.517  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.709   0.201  -0.110  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.697  -0.577   0.210  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.944  -0.669  -0.564  1.00  0.00           C  
HETATM    9  N1  UNL     1      -4.107  -0.257   0.199  1.00  0.00           N  
HETATM   10  C7  UNL     1      -4.927  -0.979   0.977  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.910  -0.164   1.513  1.00  0.00           C  
HETATM   12  N2  UNL     1      -5.647   1.055   1.029  1.00  0.00           N  
HETATM   13  C9  UNL     1      -4.560   1.007   0.236  1.00  0.00           C  
HETATM   14  N3  UNL     1      -1.628  -1.421   1.385  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.458  -1.381   2.180  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.383  -2.262   3.409  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.542  -0.595   1.857  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.779  -0.537   2.677  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.880  -1.236   3.684  1.00  0.00           O  
HETATM   20  O4  UNL     1       2.845   0.297   2.339  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.988   0.294   3.174  1.00  0.00           C  
HETATM   22  C15 UNL     1       0.569   0.289   0.688  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.696  -0.062  -0.244  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.769  -1.332  -0.788  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.814  -1.643  -1.643  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.797  -0.722  -1.978  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.723   0.544  -1.436  1.00  0.00           C  
HETATM   28  N4  UNL     1       4.716   1.505  -1.762  1.00  0.00           N1+
HETATM   29  O5  UNL     1       5.644   1.202  -2.532  1.00  0.00           O  
HETATM   30  O6  UNL     1       4.614   2.765  -1.202  1.00  0.00           O1-
HETATM   31  C21 UNL     1       2.677   0.851  -0.580  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.295   0.562  -3.918  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.806   1.766  -5.193  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.372   2.204  -3.885  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.660   2.171  -3.832  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.429   3.082  -2.851  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.105  -1.826  -0.640  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.906  -0.382  -1.585  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.840  -2.048   1.166  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.731  -0.384   2.173  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.169   1.888  -0.263  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.427  -2.042   1.631  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.466  -2.922   3.311  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.252  -1.581   4.262  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.353  -2.821   3.507  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.695  -0.048   4.182  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.426   1.313   3.277  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.805  -0.345   2.778  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.711   1.357   0.955  1.00  0.00           H  
HETATM   50  H19 UNL     1       1.011  -2.061  -0.536  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.829  -2.658  -2.047  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.599  -0.997  -2.650  1.00  0.00           H  
HETATM   53  H22 UNL     1       2.633   1.851  -0.160  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   22
CONECT    7    8   14
CONECT    8    9   37   38
CONECT    9   10   13
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   13
CONECT   13   41
CONECT   14   15   42
CONECT   15   16   17   17
CONECT   16   43   44   45
CONECT   17   18   22
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   46   47   48
CONECT   22   23   49
CONECT   23   24   24   31
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   31   31
CONECT   28   29   29   30
CONECT   31   53
END

HMDB0259911
     RDKit          3D
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methy...
 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.5497    1.6403   -4.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.0846   -3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    1.1977   -2.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    1.0536   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    1.7734   -1.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.2015   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973   -0.5772    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -0.6686   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -0.2574    0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -0.9794    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9099   -0.1642    1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465    1.0553    1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601    1.0067    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.4211    1.3846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.3810    2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -2.2620    3.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.5951    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -0.5367    2.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -1.2364    3.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450    0.2968    2.3392 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    0.2936    3.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    0.2889    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -0.0624   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.3323   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -1.6435   -1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -0.7218   -1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.5442   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    1.5047   -1.7617 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.6435    1.2019   -2.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    2.7647   -1.2019 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.6774    0.8510   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.5619   -3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    1.7660   -5.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    2.2039   -3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    2.1706   -3.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    3.0821   -2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1054   -1.8258   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -0.3819   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -2.0475    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311   -0.3836    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    1.8885   -0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -2.0416    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.9224    3.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -1.5815    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -2.8210    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946   -0.0483    4.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256    1.3134    3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -0.3446    2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    1.3569    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -2.0608   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -2.6576   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -0.9974   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    1.8510   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  2  0
 22  6  1  0
 31 23  1  0
 13  9  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 31 53  1  0
M  CHG  2  28   1  30  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Pyridinedicarboxylate, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester	Generator
3-Ethyl 5-methyl 2-[(1H-imidazol-1-yl)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	HMDB
1,4-Dihydro-2-(imidazol-1-yl-methyl)-6-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid 3-ethyl 5-methyl diester	HMDB

Chemical Formula

C₂₁H₂₂N₄O₆

Average Molecular Weight

426.429

Monoisotopic Molecular Weight

426.153934444

IUPAC Name

3-ethyl 5-methyl 2-[(1H-imidazol-1-yl)methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-ethyl 5-methyl 2-(imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(CN2C=CN=C2)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC

InChI Identifier

InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3

InChI Key

BFLKGKGRZKABHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Nitrobenzene
Dihydropyridinecarboxylic acid derivative
Nitroaromatic compound
Imidazolyl carboxylic acid derivative
Benzenoid
N-substituted imidazole
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Imidazole
Azole
Organic nitro compound
C-nitro compound
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxoazanium
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.87	ALOGPS
logP	1.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	19.27	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.1 m³·mol⁻¹	ChemAxon
Polarizability	42.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	199.449	32859911
AllCCS	[M+H-H2O]+	196.886	32859911
AllCCS	[M+Na]+	202.485	32859911
AllCCS	[M+NH4]+	201.81	32859911
AllCCS	[M-H]-	199.557	32859911
AllCCS	[M+Na-2H]-	199.816	32859911
AllCCS	[M+HCOO]-	200.248	32859911
DeepCCS	[M+H]+	201.299	30932474
DeepCCS	[M-H]-	198.904	30932474
DeepCCS	[M-2H]-	231.786	30932474
DeepCCS	[M+Na]+	207.76	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester	CCOC(=O)C1=C(CN2C=CN=C2)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC	4480.8	Standard polar	33892256
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester	CCOC(=O)C1=C(CN2C=CN=C2)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC	3125.8	Standard non polar	33892256
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester	CCOC(=O)C1=C(CN2C=CN=C2)NC(C)=C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC	3392.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester,1TMS,isomer #1	CCOC(=O)C1=C(CN2C=CN=C2)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC([N+](=O)[O-])=C1	3271.4	Semi standard non polar	33892256
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester,1TMS,isomer #1	CCOC(=O)C1=C(CN2C=CN=C2)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC([N+](=O)[O-])=C1	3120.5	Standard non polar	33892256
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester,1TMS,isomer #1	CCOC(=O)C1=C(CN2C=CN=C2)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC([N+](=O)[O-])=C1	4649.3	Standard polar	33892256
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester,1TBDMS,isomer #1	CCOC(=O)C1=C(CN2C=CN=C2)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC([N+](=O)[O-])=C1	3499.8	Semi standard non polar	33892256
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester,1TBDMS,isomer #1	CCOC(=O)C1=C(CN2C=CN=C2)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC([N+](=O)[O-])=C1	3281.6	Standard non polar	33892256
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester,1TBDMS,isomer #1	CCOC(=O)C1=C(CN2C=CN=C2)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC([N+](=O)[O-])=C1	4579.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufs-2009000000-ea050c4f32a8d6212fc2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester 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

113801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128375

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester (HMDB0259911)

MOL for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D MOL for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D SDF for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D-SDF for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

PDB for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D PDB for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

SMILES for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

INCHI for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

Structure for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

3D Structure for HMDB0259911 (3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-(1H-imidazol-1-ylmethyl)-6-methyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra