Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:13:23 UTC

Update Date

2021-09-26 23:11:20 UTC

HMDB ID

HMDB0255993

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxodipine

Description

3-ethyl 5-methyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 3-ethyl 5-methyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxodipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxodipine 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


  Mrv1652309112118132D          

 26 28  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    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 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
   -0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    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
   -1.1994   -0.5701    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
  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  1  0  0  0  0
 19 20  1  0  0  0  0
 13 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  END

HMDB0255993
     RDKit          3D
Oxodipine
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8481    3.0735    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    2.0547   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.9082   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.9682   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.1129   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.2441   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -1.4153   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5372   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.5991   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -2.4762   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -3.7164   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.3259   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -1.2233   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.1043   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -2.3064   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -2.1845   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.0814   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    0.9676   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    2.2130   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    3.2088    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.9553    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.7094    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.7304    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.3906    2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.0000    3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.2044    3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    4.0349   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    2.7151    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    3.2786    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    2.5359   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.7777   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.9879    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -2.6166    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -1.2266   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -3.5278   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -3.9210   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -3.6399    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -4.6080   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -2.0267   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.3543   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -3.1544   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    0.2817   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    2.5148   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    4.1907   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    3.7546    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -0.7291    3.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    0.2066    3.8579 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  1  0
 10 11  1  0
 10 12  2  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  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17  6  1  0
 23 18  1  0
 26 22  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
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 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
 25 46  1  0
 25 47  1  0
M  END


  Mrv1652309112118132D          

 26 28  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    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 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
   -0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    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
   -1.1994   -0.5701    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
  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  1  0  0  0  0
 19 20  1  0  0  0  0
 13 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  END
> <DATABASE_ID>
HMDB0255993

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8,16,20H,5,9H2,1-4H3

> <INCHI_KEY>
MSOAVHHAZCMHDI-UHFFFAOYSA-N

> <FORMULA>
C19H21NO6

> <MOLECULAR_WEIGHT>
359.378

> <EXACT_MASS>
359.1368874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.4639879420441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl 5-methyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.8555515146666686

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.459519357918012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.742660218454545

> <JCHEM_POLAR_SURFACE_AREA>
83.09000000000002

> <JCHEM_REFRACTIVITY>
95.35550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxodipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255993
     RDKit          3D
Oxodipine
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8481    3.0735    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    2.0547   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.9082   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.9682   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.1129   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.2441   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -1.4153   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5372   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.5991   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -2.4762   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -3.7164   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.3259   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -1.2233   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.1043   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -2.3064   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -2.1845   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.0814   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    0.9676   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    2.2130   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    3.2088    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.9553    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.7094    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.7304    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.3906    2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.0000    3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.2044    3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    4.0349   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    2.7151    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    3.2786    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    2.5359   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.7777   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.9879    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -2.6166    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -1.2266   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -3.5278   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -3.9210   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -3.6399    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -4.6080   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -2.0267   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.3543   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -3.1544   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    0.2817   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    2.5148   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    4.1907   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    3.7546    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -0.7291    3.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    0.2066    3.8579 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  1  0
 10 11  1  0
 10 12  2  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  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17  6  1  0
 23 18  1  0
 26 22  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
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 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
 25 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -3.080   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       4.001  -0.770   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  O   UNK     0      -1.465   2.016   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.239  -1.064   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
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   20                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   13                                                       
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   56    0
END

COMPND    HMDB0255993
HETATM    1  C1  UNL     1       3.848   3.073   0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.266   2.055  -0.582  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.470   0.908  -0.551  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.111   0.968  -0.757  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.644   2.113  -0.973  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.236  -0.244  -0.729  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.778  -1.415  -0.498  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.275  -1.537  -0.262  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.991  -2.599  -0.457  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.407  -2.476  -0.674  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.279  -3.716  -0.638  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.974  -1.326  -0.907  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.435  -1.223  -1.131  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.989  -0.104  -1.358  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.285  -2.306  -1.112  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.679  -2.184  -1.329  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.208  -0.081  -0.965  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.803   0.968  -0.086  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.080   2.213  -0.594  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.671   3.209   0.198  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.987   2.955   1.509  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.707   1.709   2.007  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.127   0.730   1.229  1.00  0.00           C  
HETATM   24  O5  UNL     1      -0.978  -0.391   2.007  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.209   0.000   3.369  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.925   1.204   3.280  1.00  0.00           O  
HETATM   27  H1  UNL     1       3.554   4.035  -0.002  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.950   2.715   1.015  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.633   3.279   1.200  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.291   2.536  -1.577  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.320   1.778  -0.336  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.595  -0.988   0.638  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.444  -2.617   0.003  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.865  -1.227  -1.115  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.424  -3.528  -0.273  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.712  -3.921  -1.613  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.946  -3.640   0.217  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.614  -4.608  -0.421  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.901  -2.027  -2.420  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.052  -1.354  -0.715  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.165  -3.154  -1.079  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.291   0.282  -2.035  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.891   2.515  -1.614  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.888   4.191  -0.203  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.445   3.755   2.092  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.816  -0.729   3.912  1.00  0.00           H  
HETATM   47  H21 UNL     1      -0.230   0.207   3.858  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   35
CONECT   10   11   12   12
CONECT   11   36   37   38
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   39   40   41
CONECT   17   18   42
CONECT   18   19   19   23
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   23   26
CONECT   23   24
CONECT   24   25
CONECT   25   26   46   47
END

HMDB0255993
     RDKit          3D
Oxodipine
 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8481    3.0735    0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    2.0547   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    0.9082   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    0.9682   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.1129   -0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -0.2441   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775   -1.4153   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -1.5372   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.5991   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -2.4762   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -3.7164   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.3259   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354   -1.2233   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.1043   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -2.3064   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789   -2.1845   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.0814   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    0.9676   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    2.2130   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6708    3.2088    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.9553    1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    1.7094    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.7304    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.3906    2.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.0000    3.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.2044    3.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    4.0349   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    2.7151    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    3.2786    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    2.5359   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.7777   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -0.9879    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -2.6166    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -1.2266   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -3.5278   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7119   -3.9210   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -3.6399    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136   -4.6080   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012   -2.0267   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.3543   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1650   -3.1544   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    0.2817   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    2.5148   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882    4.1907   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    3.7546    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -0.7291    3.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    0.2066    3.8579 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  1  0
 10 11  1  0
 10 12  2  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  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17  6  1  0
 23 18  1  0
 26 22  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
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 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
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Ethyl 5-methyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator

Chemical Formula

C₁₉H₂₁NO₆

Average Molecular Weight

359.378

Monoisotopic Molecular Weight

359.1368874

IUPAC Name

3-ethyl 5-methyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

oxodipine

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OC

InChI Identifier

InChI=1S/C19H21NO6/c1-5-24-19(22)15-11(3)20-10(2)14(18(21)23-4)16(15)12-7-6-8-13-17(12)26-9-25-13/h6-8,16,20H,5,9H2,1-4H3

InChI Key

MSOAVHHAZCMHDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Dihydropyridinecarboxylic acid derivative
Dihydropyridine
Dicarboxylic acid or derivatives
Hydropyridine
Benzenoid
Methyl ester
Enoate ester
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Oxacycle
Acetal
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.67	ALOGPS
logP	1.86	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.36 m³·mol⁻¹	ChemAxon
Polarizability	36.46 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
DeepCCS	[M+H]+	195.01	30932474
DeepCCS	[M-H]-	192.648	30932474
DeepCCS	[M-2H]-	226.931	30932474
DeepCCS	[M+Na]+	203.221	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OC	4013.7	Standard polar	33892256
Oxodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OC	2574.1	Standard non polar	33892256
Oxodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OC	2693.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC2=C1OCO2	2689.8	Semi standard non polar	33892256
Oxodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC2=C1OCO2	2391.8	Standard non polar	33892256
Oxodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC2=C1OCO2	3748.0	Standard polar	33892256
Oxodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC2=C1OCO2	2842.0	Semi standard non polar	33892256
Oxodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC2=C1OCO2	2638.8	Standard non polar	33892256
Oxodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC2=C1OCO2	3775.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxodipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-5089000000-6b123ea1b5cc3adf42b9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxodipine 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

50646

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Oxodipine (HMDB0255993)

MOL for HMDB0255993 (Oxodipine)

3D MOL for HMDB0255993 (Oxodipine)

3D SDF for HMDB0255993 (Oxodipine)

3D-SDF for HMDB0255993 (Oxodipine)

PDB for HMDB0255993 (Oxodipine)

3D PDB for HMDB0255993 (Oxodipine)

SMILES for HMDB0255993 (Oxodipine)

INCHI for HMDB0255993 (Oxodipine)

Structure for HMDB0255993 (Oxodipine)

3D Structure for HMDB0255993 (Oxodipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra