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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:37:03 UTC

Update Date

2021-09-26 23:18:29 UTC

HMDB ID

HMDB0260386

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

Description

5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-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-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-o-(butanoyloxymethyl) 3-o-methyl (4r)-4-(2,3-dichlorophenyl)-2,6-dimethyl-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-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-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


  Mrv1652309122102372D          

 30 31  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599   -1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END

HMDB0260386
     RDKit          3D
5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3...
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.7815    1.7416   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547    0.6008    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -0.5311   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    0.0256   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.1378   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.3937    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.9176    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.0255    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.3645    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    1.5244    1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -0.4476    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.6733    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1656    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.6612    0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -2.3197    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -3.2599    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.9994    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.5760    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702   -1.2362    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.6919    1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.2812    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    0.1210    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.5941   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.2382   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.1711   -3.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    1.4578   -3.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.3139   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    3.9502   -2.9935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    1.8797   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    3.1397   -0.0473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.4241   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859    2.1579   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    2.5668   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.9211    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    0.2858    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.8324   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1562   -1.4356    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.8837    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    1.2030    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -1.5966   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -3.2037   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -2.2393    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -4.3056    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -3.2465    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.0473   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.1278    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    1.6201    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592    0.6664    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    2.2226    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    0.9534    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -1.2422   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.5708   -3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.7697   -4.4773 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  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
 27 29  2  0
 29 30  1  0
 22 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  7 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv1652309122102372D          

 30 31  0  0  0  0            999 V2000
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599   -1.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260386

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3

> <INCHI_KEY>
PLWGSEYKEKXMIX-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2NO6

> <MOLECULAR_WEIGHT>
456.32

> <EXACT_MASS>
455.0902429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.816544081531234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.428502905666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.733020766081484

> <JCHEM_PKA_STRONGEST_BASIC>
3.652736991653322

> <JCHEM_POLAR_SURFACE_AREA>
91.26

> <JCHEM_REFRACTIVITY>
112.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260386
     RDKit          3D
5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3...
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.7815    1.7416   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547    0.6008    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -0.5311   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    0.0256   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.1378   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.3937    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.9176    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.0255    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.3645    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    1.5244    1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -0.4476    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.6733    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1656    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.6612    0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -2.3197    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -3.2599    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.9994    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.5760    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702   -1.2362    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.6919    1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.2812    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    0.1210    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.5941   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.2382   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.1711   -3.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    1.4578   -3.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.3139   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    3.9502   -2.9935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    1.8797   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    3.1397   -0.0473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.4241   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859    2.1579   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    2.5668   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.9211    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    0.2858    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.8324   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1562   -1.4356    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.8837    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    1.2030    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -1.5966   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -3.2037   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -2.2393    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -4.3056    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -3.2465    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.0473   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.1278    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    1.6201    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592    0.6664    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    2.2226    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    0.9534    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -1.2422   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.5708   -3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.7697   -4.4773 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  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
 27 29  2  0
 29 30  1  0
 22 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  7 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
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      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      22.673   0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      24.006  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      25.340  -6.930   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      25.340  -3.850   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      26.245  -3.556   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.674  -1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.005   0.770   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   19                                                            
CONECT   24   18                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   14                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0260386
HETATM    1  C1  UNL     1       6.781   1.742  -0.589  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.955   0.601   0.372  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.042  -0.531  -0.064  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.656   0.026  -0.028  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.013   0.138  -1.104  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.149   0.394   1.197  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.864   0.918   1.323  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.898  -0.025   0.905  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.556   0.365   1.007  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.375   1.524   1.459  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.576  -0.448   0.647  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.392  -1.673   0.227  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.021  -2.166   0.110  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.456  -2.661   0.112  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.644  -2.320   0.461  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.819  -3.260   0.376  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.863  -0.999   1.032  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.291  -0.576   1.108  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.270  -1.236   0.758  1.00  0.00           O  
HETATM   20  O6  UNL     1      -4.516   0.692   1.625  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.765   1.281   1.783  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.974   0.121   0.583  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.275   0.594  -0.779  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.765  -0.238  -1.757  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.969   0.171  -3.091  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.670   1.458  -3.451  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.184   2.314  -2.503  1.00  0.00           C  
HETATM   28 CL1  UNL     1      -1.807   3.950  -2.993  1.00  0.00          CL  
HETATM   29  C21 UNL     1      -1.989   1.880  -1.164  1.00  0.00           C  
HETATM   30 CL2  UNL     1      -1.506   3.140  -0.047  1.00  0.00          CL  
HETATM   31  H1  UNL     1       6.352   1.424  -1.557  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.786   2.158  -0.788  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.180   2.567  -0.126  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.552   0.921   1.371  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.007   0.286   0.479  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.288  -0.832  -1.091  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.156  -1.436   0.564  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.743   1.884   0.778  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.686   1.203   2.399  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.545  -1.597  -0.680  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.928  -3.204  -0.356  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.544  -2.239   1.057  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.432  -4.306   0.244  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.278  -3.247   1.372  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.486  -3.047  -0.456  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.579  -1.128   2.133  1.00  0.00           H  
HETATM   47  H17 UNL     1      -6.208   1.620   0.825  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.459   0.666   2.398  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.601   2.223   2.382  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.087   0.953   1.287  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.025  -1.242  -1.492  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.360  -0.571  -3.780  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.829   1.770  -4.477  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   38   39
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   40   41   42
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   43   44   45
CONECT   17   18   22   46
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   47   48   49
CONECT   22   23   50
CONECT   23   24   24   29
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27   53
CONECT   27   28   29   29
CONECT   29   30
END

HMDB0260386
     RDKit          3D
5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3...
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.7815    1.7416   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547    0.6008    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416   -0.5311   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    0.0256   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135    0.1378   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.3937    1.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.9176    1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.0255    0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.3645    1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    1.5244    1.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -0.4476    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -1.6733    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1656    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.6612    0.1125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -2.3197    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -3.2599    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.9994    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -0.5760    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702   -1.2362    0.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    0.6919    1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7647    1.2812    1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    0.1210    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    0.5941   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646   -0.2382   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    0.1711   -3.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    1.4578   -3.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.3139   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    3.9502   -2.9935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891    1.8797   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    3.1397   -0.0473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3522    1.4241   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7859    2.1579   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1803    2.5668   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    0.9211    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    0.2858    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -0.8324   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1562   -1.4356    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    1.8837    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    1.2030    2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448   -1.5966   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -3.2037   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -2.2393    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -4.3056    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -3.2465    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -3.0473   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793   -1.1278    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    1.6201    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592    0.6664    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015    2.2226    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    0.9534    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -1.2422   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -0.5708   -3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    1.7697   -4.4773 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  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
 27 29  2  0
 29 30  1  0
 22 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  7 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid	Generator
Methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid	HMDB

Chemical Formula

C₂₁H₂₃Cl₂NO₆

Average Molecular Weight

456.32

Monoisotopic Molecular Weight

455.0902429

IUPAC Name

methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

Traditional Name

methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC

InChI Identifier

InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3

InChI Key

PLWGSEYKEKXMIX-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

Tricarboxylic acid or derivatives
Dihydropyridinecarboxylic acid derivative
1,2-dichlorobenzene
Acylal
Halobenzene
Fatty acid ester
Chlorobenzene
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Ketimine
Carboxylic acid ester
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Carbonyl group
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	4.17	ALOGPS
logP	4.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.73	ChemAxon
pKa (Strongest Basic)	3.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.26 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	112.12 m³·mol⁻¹	ChemAxon
Polarizability	44.82 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]+	200.882	32859911
AllCCS	[M+H-H2O]+	198.71	32859911
AllCCS	[M+Na]+	203.44	32859911
AllCCS	[M+NH4]+	202.872	32859911
AllCCS	[M-H]-	203.86	32859911
AllCCS	[M+Na-2H]-	204.657	32859911
AllCCS	[M+HCOO]-	205.674	32859911
DeepCCS	[M+H]+	202.584	30932474
DeepCCS	[M-H]-	200.226	30932474
DeepCCS	[M-2H]-	233.512	30932474
DeepCCS	[M+Na]+	208.741	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.86 minutes	32390414
Predicted by Siyang on May 30, 2022	21.1216 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.0 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3404.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	544.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	280.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	864.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1085.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1723.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	729.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2123.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	545.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	498.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	470.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	328.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate	CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	4100.6	Standard polar	33892256
5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate	CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	2816.0	Standard non polar	33892256
5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate	CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC	2892.6	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-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9004100000-d9beadaf7378e8270886	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54196043

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-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (HMDB0260386)

MOL for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

3D MOL for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

3D SDF for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

3D-SDF for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

PDB for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

3D PDB for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

SMILES for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

INCHI for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

Structure for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

3D Structure for HMDB0260386 (5-O-(Butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra