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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:59:15 UTC

Update Date

2021-09-26 22:58:54 UTC

HMDB ID

HMDB0248563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aranidipine

Description

3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, also known as sapresta, belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on 3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aranidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aranidipine 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

  Mrv1572010231512112D          

 28 29  0  0  0  0            999 V2000
    0.7135    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.7445    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    2.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.5203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
  9 14  1  0  0  0  0
 13 21  2  0  0  0  0
 24 26  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
  1  3  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  12   1  23  -1
M  END

HMDB0248563
     RDKit          3D
Aranidipine
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.4576    1.3598   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.6548   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.9971   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    0.1002   -1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    1.3218   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    2.2808    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    3.0447    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    2.5746    1.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    1.8423    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.1695    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.8823    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.1566   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.7733   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.3781    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.2988   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.7490    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -2.5439   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.3248    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.6059   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.7792   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.1095   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -2.3893   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.4035   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -3.1011   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -1.7933   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.6523    1.3752 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4893   -2.4332    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.7667    2.0118 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.5491    0.3213   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    1.6105    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    2.0668   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    2.3367    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    3.6279    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    3.8293    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    3.3328    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    2.5455    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    1.3432    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    2.9984    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.1374   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.1295    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.9891   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -2.6818    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -3.5581   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    1.1560   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.2823   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -2.5861   -3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -4.4195   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -3.8943    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 19  5  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  CHG  2  26   1  28  -1
M  END

  Mrv1572010231512112D          

 28 29  0  0  0  0            999 V2000
    0.7135    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -0.7445    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4194   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    2.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.5203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    1.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
  9 14  1  0  0  0  0
 13 21  2  0  0  0  0
 24 26  1  0  0  0  0
  1  2  1  0  0  0  0
 26 27  1  0  0  0  0
  1  3  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  12   1  23  -1
M  END
> <DATABASE_ID>
HMDB0248563

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3

> <INCHI_KEY>
NCUCGYYHUFIYNU-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O7

> <MOLECULAR_WEIGHT>
388.376

> <EXACT_MASS>
388.127050992

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31044166028752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.6231031126666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.504269576157807

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.80342575744537

> <JCHEM_PKA_STRONGEST_BASIC>
-6.619107502784545

> <JCHEM_POLAR_SURFACE_AREA>
124.84

> <JCHEM_REFRACTIVITY>
100.7962

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aranidipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248563
     RDKit          3D
Aranidipine
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.4576    1.3598   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.6548   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.9971   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    0.1002   -1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    1.3218   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    2.2808    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    3.0447    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    2.5746    1.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    1.8423    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.1695    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.8823    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.1566   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.7733   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.3781    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.2988   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.7490    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -2.5439   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.3248    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.6059   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.7792   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.1095   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -2.3893   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.4035   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -3.1011   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -1.7933   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.6523    1.3752 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4893   -2.4332    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.7667    2.0118 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.5491    0.3213   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    1.6105    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    2.0668   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    2.3367    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    3.6279    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    3.8293    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    3.3328    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    2.5455    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    1.3432    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    2.9984    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.1374   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.1295    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.9891   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -2.6818    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -3.5581   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    1.1560   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.2823   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -2.5861   -3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -4.4195   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -3.8943    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 19  5  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  CHG  2  26   1  28  -1
M  END

HEADER    PROTEIN                                 23-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-15         0                                  
HETATM    1  C   UNK     0       1.332   1.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.318  -1.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.006   2.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.670   2.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.027  -2.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.650  -2.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.006   3.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.338   1.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.670   3.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.002   1.403   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.027  -3.696   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.345  -1.390   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       2.650  -3.696   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.332   4.478   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.338   4.478   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.669   2.165   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.331  -0.024   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.002   4.478   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.326   2.165   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.002  -0.141   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.318  -4.478   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.412  -0.230   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.520  -2.838   0.000  0.00  0.00           O-1
HETATM   24  C   UNK     0      -4.001   1.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.658   1.403   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.326   2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.658   1.413   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.320   3.710   0.000  0.00  0.00           O+0
CONECT    1    4    2    3                                                  
CONECT    2    5    6    1                                                  
CONECT    3    7    8    1                                                  
CONECT    4    1    9   10                                                  
CONECT    5    2   11   12                                                  
CONECT    6    2   13                                                       
CONECT    7    3   14   15                                                  
CONECT    8    3   16   17                                                  
CONECT    9    4   18   14                                                  
CONECT   10    4   19   20                                                  
CONECT   11    5   21                                                       
CONECT   12    5   22   23                                                  
CONECT   13    6   21                                                       
CONECT   14    7    9                                                       
CONECT   15    7                                                            
CONECT   16    8   24                                                       
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10   25                                                       
CONECT   20   10                                                            
CONECT   21   11   13                                                       
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24   16   26                                                       
CONECT   25   19                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0248563
HETATM    1  C1  UNL     1      -5.458   1.360  -0.466  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.157   1.655  -0.021  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.009   0.997  -0.480  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.259   0.100  -1.344  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.677   1.322  -0.006  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.556   2.281   0.899  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.711   3.045   1.450  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.287   2.575   1.418  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.859   1.842   0.975  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.195   2.169   1.537  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.758   0.882   0.072  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.961   0.157  -0.337  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.851  -0.773  -1.212  1.00  0.00           O  
HETATM   14  O4  UNL     1       3.230   0.378   0.134  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.390  -0.299  -0.241  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.383  -1.749   0.017  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.574  -2.544  -0.349  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.422  -2.325   0.526  1.00  0.00           O  
HETATM   19  C13 UNL     1      -0.519   0.606  -0.600  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.856  -0.779  -0.933  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.072  -1.110  -2.286  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.328  -2.389  -2.660  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.384  -3.404  -1.735  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.179  -3.101  -0.433  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.916  -1.793  -0.022  1.00  0.00           C  
HETATM   26  N2  UNL     1      -0.801  -1.652   1.375  1.00  0.00           N1+
HETATM   27  O6  UNL     1      -1.489  -2.433   2.105  1.00  0.00           O  
HETATM   28  O7  UNL     1      -0.054  -0.767   2.012  1.00  0.00           O1-
HETATM   29  H1  UNL     1      -5.549   0.321  -0.816  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.155   1.610   0.370  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.680   2.067  -1.313  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.339   2.337   2.009  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.236   3.628   0.668  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.312   3.829   2.150  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.136   3.333   2.141  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.859   2.545   0.715  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.649   1.343   2.110  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.072   2.998   2.296  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.648  -0.137  -1.321  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.236   0.129   0.354  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.178  -1.989  -1.098  1.00  0.00           H  
HETATM   42  H14 UNL     1       6.266  -2.682   0.534  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.310  -3.558  -0.758  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.409   1.156  -1.616  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.023  -0.282  -3.006  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.487  -2.586  -3.716  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.587  -4.420  -2.027  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.217  -3.894   0.314  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   19
CONECT    6    7    8
CONECT    7   32   33   34
CONECT    8    9   35
CONECT    9   10   11   11
CONECT   10   36   37   38
CONECT   11   12   19
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   39   40
CONECT   16   17   18   18
CONECT   17   41   42   43
CONECT   19   20   44
CONECT   20   21   21   25
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   47
CONECT   24   25   25   48
CONECT   25   26
CONECT   26   27   27   28
END

HMDB0248563
     RDKit          3D
Aranidipine
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.4576    1.3598   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.6548   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.9971   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    0.1002   -1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    1.3218   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    2.2808    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112    3.0447    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    2.5746    1.4179 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593    1.8423    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.1695    1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578    0.8823    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.1566   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.7733   -1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.3781    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.2988   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831   -1.7490    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740   -2.5439   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -2.3248    0.5262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    0.6059   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.7792   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.1095   -2.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -2.3893   -2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -3.4035   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -3.1011   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157   -1.7933   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -1.6523    1.3752 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.4893   -2.4332    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.7667    2.0118 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.5491    0.3213   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    1.6105    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    2.0668   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    2.3367    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    3.6279    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    3.8293    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    3.3328    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593    2.5455    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    1.3432    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    2.9984    2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.1374   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.1295    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.9891   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -2.6818    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098   -3.5581   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    1.1560   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.2823   -3.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -2.5861   -3.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -4.4195   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -3.8943    0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 19  5  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  CHG  2  26   1  28  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sapresta	Kegg
3-Methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator
Methyl 2-oxopropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid	MeSH

Chemical Formula

C₁₉H₂₀N₂O₇

Average Molecular Weight

388.376

Monoisotopic Molecular Weight

388.127050992

IUPAC Name

3-methyl 5-(2-oxopropyl) 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

aranidipine

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)=O

InChI Identifier

InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3

InChI Key

NCUCGYYHUFIYNU-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

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248563)

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	2.71	ALOGPS
logP	1.62	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.8	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.8 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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
DeepCCS	[M+H]+	185.792	30932474
DeepCCS	[M-H]-	182.532	30932474
DeepCCS	[M-2H]-	217.502	30932474
DeepCCS	[M+Na]+	193.67	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	191.6	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aranidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)=O	4126.7	Standard polar	33892256
Aranidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)=O	2621.6	Standard non polar	33892256
Aranidipine	COC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1[N+]([O-])=O)C(=O)OCC(C)=O	2964.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aranidipine,1TMS,isomer #1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC=C(C)O[Si](C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	2903.0	Semi standard non polar	33892256
Aranidipine,1TMS,isomer #1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC=C(C)O[Si](C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	2865.5	Standard non polar	33892256
Aranidipine,1TMS,isomer #1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC=C(C)O[Si](C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	4303.3	Standard polar	33892256
Aranidipine,1TMS,isomer #2	C=C(COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C	2881.6	Semi standard non polar	33892256
Aranidipine,1TMS,isomer #2	C=C(COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C	2839.1	Standard non polar	33892256
Aranidipine,1TMS,isomer #2	C=C(COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C	4296.8	Standard polar	33892256
Aranidipine,1TMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC(C)=O)C1C1=CC=CC=C1[N+](=O)[O-]	2769.1	Semi standard non polar	33892256
Aranidipine,1TMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC(C)=O)C1C1=CC=CC=C1[N+](=O)[O-]	2492.2	Standard non polar	33892256
Aranidipine,1TMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC(C)=O)C1C1=CC=CC=C1[N+](=O)[O-]	3903.1	Standard polar	33892256
Aranidipine,2TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC=C(C)O[Si](C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	2837.9	Semi standard non polar	33892256
Aranidipine,2TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC=C(C)O[Si](C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	2561.4	Standard non polar	33892256
Aranidipine,2TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC=C(C)O[Si](C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	3765.2	Standard polar	33892256
Aranidipine,2TMS,isomer #2	C=C(COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C	2827.3	Semi standard non polar	33892256
Aranidipine,2TMS,isomer #2	C=C(COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C	2590.9	Standard non polar	33892256
Aranidipine,2TMS,isomer #2	C=C(COC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C	3756.3	Standard polar	33892256
Aranidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC=C(C)O[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	3092.2	Semi standard non polar	33892256
Aranidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC=C(C)O[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	3088.7	Standard non polar	33892256
Aranidipine,1TBDMS,isomer #1	COC(=O)C1=C(C)NC(C)=C(C(=O)OC=C(C)O[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	4302.8	Standard polar	33892256
Aranidipine,1TBDMS,isomer #2	C=C(COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C(C)(C)C	3091.9	Semi standard non polar	33892256
Aranidipine,1TBDMS,isomer #2	C=C(COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C(C)(C)C	3041.3	Standard non polar	33892256
Aranidipine,1TBDMS,isomer #2	C=C(COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C(C)(C)C	4297.5	Standard polar	33892256
Aranidipine,1TBDMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC(C)=O)C1C1=CC=CC=C1[N+](=O)[O-]	3024.3	Semi standard non polar	33892256
Aranidipine,1TBDMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC(C)=O)C1C1=CC=CC=C1[N+](=O)[O-]	2738.6	Standard non polar	33892256
Aranidipine,1TBDMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC(C)=O)C1C1=CC=CC=C1[N+](=O)[O-]	3875.8	Standard polar	33892256
Aranidipine,2TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC=C(C)O[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	3287.5	Semi standard non polar	33892256
Aranidipine,2TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC=C(C)O[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	2990.3	Standard non polar	33892256
Aranidipine,2TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC=C(C)O[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1[N+](=O)[O-]	3803.6	Standard polar	33892256
Aranidipine,2TBDMS,isomer #2	C=C(COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C(C)(C)C	3271.7	Semi standard non polar	33892256
Aranidipine,2TBDMS,isomer #2	C=C(COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C(C)(C)C	3002.5	Standard non polar	33892256
Aranidipine,2TBDMS,isomer #2	C=C(COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC=C1[N+](=O)[O-])O[Si](C)(C)C(C)(C)C	3807.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aranidipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9036000000-6c337bccb123eb7dc88a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aranidipine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aranidipine 10V, Positive-QTOF	splash10-000i-0009000000-7cd39b004642e27a50ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aranidipine 20V, Positive-QTOF	splash10-0079-1009000000-bc12e4f796a69a51f0ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aranidipine 40V, Positive-QTOF	splash10-0006-9066000000-f26c7cb7505fc6203d28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aranidipine 10V, Negative-QTOF	splash10-000i-0009000000-950f5f4614249535bf54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aranidipine 20V, Negative-QTOF	splash10-000i-2009000000-832460022903be8bcecf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aranidipine 40V, Negative-QTOF	splash10-0abi-9034000000-c65ab96f23d6c9258939	2016-08-03	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

2139

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 Aranidipine (HMDB0248563)

MOL for HMDB0248563 (Aranidipine)

3D MOL for HMDB0248563 (Aranidipine)

3D SDF for HMDB0248563 (Aranidipine)

3D-SDF for HMDB0248563 (Aranidipine)

PDB for HMDB0248563 (Aranidipine)

3D PDB for HMDB0248563 (Aranidipine)

SMILES for HMDB0248563 (Aranidipine)

INCHI for HMDB0248563 (Aranidipine)

Structure for HMDB0248563 (Aranidipine)

3D Structure for HMDB0248563 (Aranidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra