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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:37:49 UTC

Update Date

2021-09-26 23:18:29 UTC

HMDB ID

HMDB0260391

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

Description

5-ethyl 3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate 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 5-ethyl 3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-o-ethyl 3-o-methyl (4s)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate 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


  Mrv1652309122102382D          

 26 27  0  0  0  0            999 V2000
    2.1434    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 O   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 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    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
   -1.4289   -1.6500    0.0000 C   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
   -2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  5  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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
  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  2  0  0  0  0
  9 10  1  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
M  CHG  2  18   1  20  -1
M  END

HMDB0260391
     RDKit          3D
5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-...
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.3646    0.9178    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.1466    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.3149    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.3569    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.1851    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -0.4675   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -1.3157   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.4553   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.0952   -1.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.0377   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.9212   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -1.1322   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -1.8887    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -1.6189    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.9381    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -3.6654    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.2837    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    1.1875   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.6898   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    3.0243   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    3.8271   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    3.3201    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    4.1593    1.8571 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1106    5.3609    1.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    3.6622    3.1117 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3097    1.9890    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.8141    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    0.0795    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.6219   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.2086    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    0.8304    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.2912   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -1.8394   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.5218   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.0758   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -3.8934   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.4836   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.4313   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -3.2629    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -4.6960    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -3.8039    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5111    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    1.0295   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    3.4493   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    4.8878   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.5676    2.0319 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  2  0
 17  6  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 26 46  1  0
M  CHG  2  23   1  25  -1
M  END


  Mrv1652309122102382D          

 26 27  0  0  0  0            999 V2000
    2.1434    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 O   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 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   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
    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
   -1.4289   -1.6500    0.0000 C   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
   -2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  5  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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
  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  2  0  0  0  0
  9 10  1  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
M  CHG  2  18   1  20  -1
M  END
> <DATABASE_ID>
HMDB0260391

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3

> <INCHI_KEY>
VVTJQHCRBOHFTD-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.366

> <EXACT_MASS>
360.132136372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.362575853450075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl 3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.510976844333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.33966060137116

> <JCHEM_PKA_STRONGEST_BASIC>
4.048238789956328

> <JCHEM_POLAR_SURFACE_AREA>
108.10000000000001

> <JCHEM_REFRACTIVITY>
94.09889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260391
     RDKit          3D
5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-...
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.3646    0.9178    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.1466    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.3149    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.3569    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.1851    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -0.4675   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -1.3157   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.4553   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.0952   -1.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.0377   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.9212   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -1.1322   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -1.8887    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -1.6189    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.9381    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -3.6654    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.2837    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    1.1875   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.6898   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    3.0243   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    3.8271   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    3.3201    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    4.1593    1.8571 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1106    5.3609    1.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    3.6622    3.1117 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3097    1.9890    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.8141    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    0.0795    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.6219   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.2086    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    0.8304    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.2912   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -1.8394   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.5218   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.0758   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -3.8934   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.4836   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.4313   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -3.2629    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -4.6960    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -3.8039    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5111    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    1.0295   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    3.4493   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    4.8878   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.5676    2.0319 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  2  0
 17  6  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 26 46  1  0
M  CHG  2  23   1  25  -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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+1
HETATM   19  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   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                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0260391
HETATM    1  C1  UNL     1       5.365   0.918   0.724  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.940   1.147   1.111  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.050   0.315   0.357  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.678   0.357   0.547  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.299   1.185   1.433  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.730  -0.468  -0.194  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.156  -1.316  -1.106  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.600  -1.455  -1.403  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.190  -2.095  -1.798  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.061  -2.038  -1.604  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.945  -2.921  -2.411  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.649  -1.132  -0.616  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.570  -1.889   0.308  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.793  -1.619   0.420  1.00  0.00           O  
HETATM   15  O4  UNL     1      -2.084  -2.938   1.087  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.909  -3.665   1.958  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.701  -0.284   0.146  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.981   1.188  -0.028  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.890   1.690  -1.310  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.126   3.024  -1.588  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.461   3.827  -0.501  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.551   3.320   0.776  1.00  0.00           C  
HETATM   23  N2  UNL     1      -1.892   4.159   1.857  1.00  0.00           N1+
HETATM   24  O5  UNL     1      -2.111   5.361   1.645  1.00  0.00           O  
HETATM   25  O6  UNL     1      -1.981   3.662   3.112  1.00  0.00           O1-
HETATM   26  C18 UNL     1      -1.310   1.989   1.018  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.995   1.814   0.892  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.805   0.079   1.329  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.496   0.622  -0.343  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.636   2.209   1.075  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.799   0.830   2.185  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.705  -2.291  -2.161  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.090  -1.839  -0.481  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.049  -0.522  -1.798  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.928  -3.076  -1.938  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.415  -3.893  -2.511  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.025  -2.484  -3.443  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.328  -0.431  -1.186  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.937  -3.263   2.985  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.470  -4.696   2.027  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.939  -3.804   1.587  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.813  -0.511   1.231  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.625   1.029  -2.132  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.063   3.449  -2.579  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.650   4.888  -0.711  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.377   1.568   2.032  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   32   33   34
CONECT    9   10   10
CONECT   10   11   12
CONECT   11   35   36   37
CONECT   12   13   17   38
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   39   40   41
CONECT   17   18   42
CONECT   18   19   19   26
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   26   26
CONECT   23   24   24   25
CONECT   26   46
END

HMDB0260391
     RDKit          3D
5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-...
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.3646    0.9178    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.1466    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.3149    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.3569    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.1851    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -0.4675   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -1.3157   -1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -1.4553   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -2.0952   -1.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -2.0377   -1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -2.9212   -2.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -1.1322   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -1.8887    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925   -1.6189    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.9381    1.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -3.6654    1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.2837    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9814    1.1875   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    1.6898   -1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259    3.0243   -1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    3.8271   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    3.3201    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    4.1593    1.8571 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1106    5.3609    1.6455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    3.6622    3.1117 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3097    1.9890    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    1.8141    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8045    0.0795    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.6219   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.2086    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    0.8304    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.2912   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898   -1.8394   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -0.5218   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.0758   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153   -3.8934   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254   -2.4836   -3.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -0.4313   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -3.2629    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -4.6960    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -3.8039    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -0.5111    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    1.0295   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    3.4493   -2.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    4.8878   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.5676    2.0319 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  2  0
 17  6  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 26 46  1  0
M  CHG  2  23   1  25  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Ethyl 3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid	Generator
5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid	Generator

Chemical Formula

C₁₈H₂₀N₂O₆

Average Molecular Weight

360.366

Monoisotopic Molecular Weight

360.132136372

IUPAC Name

5-ethyl 3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)N=C(C)C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC

InChI Identifier

InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3

InChI Key

VVTJQHCRBOHFTD-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
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
C-nitro compound
Organic nitro compound
Ketimine
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Organic oxoazanium
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Imine
Organic salt
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic cation
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)

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	3.06	ALOGPS
logP	2.51	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18.34	ChemAxon
pKa (Strongest Basic)	4.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	108.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.1 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	2	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]+	183.052	32859911
AllCCS	[M+H-H2O]+	180.079	32859911
AllCCS	[M+Na]+	186.587	32859911
AllCCS	[M+NH4]+	185.799	32859911
AllCCS	[M-H]-	186.41	32859911
AllCCS	[M+Na-2H]-	186.426	32859911
AllCCS	[M+HCOO]-	186.582	32859911
DeepCCS	[M+H]+	185.869	30932474
DeepCCS	[M-H]-	182.609	30932474
DeepCCS	[M-2H]-	218.169	30932474
DeepCCS	[M+Na]+	194.337	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate	CCOC(=O)C1=C(C)N=C(C)C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC	3412.6	Standard polar	33892256
5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate	CCOC(=O)C1=C(C)N=C(C)C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC	2656.4	Standard non polar	33892256
5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate	CCOC(=O)C1=C(C)N=C(C)C(C1C1=CC(=CC=C1)[N+]([O-])=O)C(=O)OC	2589.2	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 - 5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-3079000000-53789cb1285906a95f6b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate 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

34894639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54413479

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 5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (HMDB0260391)

MOL for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

3D MOL for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

3D SDF for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

3D-SDF for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

PDB for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

3D PDB for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

SMILES for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

INCHI for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

Structure for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

3D Structure for HMDB0260391 (5-O-Ethyl 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra