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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:20:22 UTC

Update Date

2021-09-26 23:03:56 UTC

HMDB ID

HMDB0251745

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elgodipine

Description

Elgodipine, also known as IQB 875, 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 a significant number of articles have been published on Elgodipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Elgodipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Elgodipine 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


  Mrv1652309112111202D          

 38 41  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3 24  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END

HMDB0251745
     RDKit          3D
Elgodipine
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.3949   -2.0943   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.4366   -2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.8657   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -0.8634   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.4296   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.2053    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.1701    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.4686   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.4841    0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.3601    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    0.6801   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    0.7092   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -0.4530   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.4057    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.7900    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635    0.8515    0.6492 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    1.9255    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6828    1.7095    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7310   -1.2726   -2.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0639   -2.9535   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.5317   -3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3602    0.3942    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    1.5490   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.0311   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    2.3842    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    1.5084    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2221   -0.1680   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6742    4.7325   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218    1.4351    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    2.9415    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0095    2.9492   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 19  1  0
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 38  2  1  0
 18 12  1  0
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  7 42  1  0
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 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
M  END


  Mrv1652309112111202D          

 38 41  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  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
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251745

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OCCN(C)CC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3

> <INCHI_KEY>
ZGRIPYHIFXGCHR-UHFFFAOYSA-N

> <FORMULA>
C29H33FN2O6

> <MOLECULAR_WEIGHT>
524.589

> <EXACT_MASS>
524.232264954

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.755664596059574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{[(4-fluorophenyl)methyl](methyl)amino}ethyl) 5-propan-2-yl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.157946115333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.455310689994494

> <JCHEM_PKA_STRONGEST_BASIC>
7.784558494121825

> <JCHEM_POLAR_SURFACE_AREA>
86.33000000000001

> <JCHEM_REFRACTIVITY>
142.62239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{[(4-fluorophenyl)methyl](methyl)amino}ethyl) 5-isopropyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251745
     RDKit          3D
Elgodipine
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.3949   -2.0943   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.4366   -2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.8657   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -0.8634   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.4296   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.2053    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.1701    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.4686   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.4841    0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.3601    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    0.6801   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    0.7092   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -0.4530   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.4057    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.7900    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635    0.8515    0.6492 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    1.9255    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    1.9086   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.3492    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -1.4267    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -1.5106    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -2.4883    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -3.3848    2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -3.3249    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -2.3304    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -2.6097    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -3.3623    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -4.1306    2.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.0917   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    1.2144   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    1.7095    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839    1.7458   -0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    2.8267   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    4.0455   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    2.5113    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.4468   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    0.0016   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -1.2726   -2.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.3907   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -2.9535   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.5317   -3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -1.2195    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.3942    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    1.5490   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.0311   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    2.3842    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    1.5084    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    0.9518    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -0.1680   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    1.6308   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -1.4075   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760   -1.3391    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3550    2.8680    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    2.8598   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.5343    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -0.8466    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -2.5015    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -4.1318    3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -4.0723    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -2.7252    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    3.1223    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471    3.6249   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    4.6011   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    4.7325   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218    1.4351    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    2.9415    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0095    2.9492   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -0.7020   -3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -0.1414   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    1.0238   -2.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7126   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  3 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  1  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 29 36  2  0
 36 37  1  0
 36 38  1  0
 38  2  1  0
 18 12  1  0
 25 20  1  0
 28 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -6.668  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.870  -8.176   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.965  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.870  -5.684   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.096  -5.096   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   38  F   UNK     0       8.002  -6.160   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   16   20                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16                                                       
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0251745
HETATM    1  C1  UNL     1      -0.395  -2.094  -2.906  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.412  -1.437  -2.018  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.061  -0.866  -0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.386  -0.863  -0.529  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.266  -1.430  -1.211  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.848  -0.205   0.611  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.205  -0.170   0.983  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.108   0.469  -0.038  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.490   0.484   0.390  1.00  0.00           N  
HETATM   10  C7  UNL     1       4.744   1.360   1.493  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.376   0.680  -0.733  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.806   0.709  -0.364  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.520  -0.453  -0.097  1.00  0.00           C  
HETATM   14  C11 UNL     1       8.855  -0.406   0.236  1.00  0.00           C  
HETATM   15  C12 UNL     1       9.537   0.790   0.320  1.00  0.00           C  
HETATM   16  F1  UNL     1      10.863   0.851   0.649  1.00  0.00           F  
HETATM   17  C13 UNL     1       8.804   1.926   0.050  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.467   1.909  -0.287  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.054  -0.349   0.051  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.530  -1.427   0.982  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.856  -1.511   1.292  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.367  -2.488   2.158  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.500  -3.385   2.706  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.179  -3.325   2.415  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.682  -2.330   1.538  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.328  -2.610   1.503  1.00  0.00           O  
HETATM   27  C22 UNL     1       0.051  -3.362   2.664  1.00  0.00           C  
HETATM   28  O4  UNL     1      -1.140  -4.131   2.860  1.00  0.00           O  
HETATM   29  C23 UNL     1      -3.287   0.092  -0.718  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.076   1.214  -0.178  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.683   1.710   0.917  1.00  0.00           O  
HETATM   32  O6  UNL     1      -5.184   1.746  -0.769  1.00  0.00           O  
HETATM   33  C25 UNL     1      -5.881   2.827  -0.174  1.00  0.00           C  
HETATM   34  C26 UNL     1      -5.837   4.045  -1.105  1.00  0.00           C  
HETATM   35  C27 UNL     1      -7.330   2.511   0.102  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.653  -0.447  -1.850  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.910   0.002  -2.570  1.00  0.00           C  
HETATM   38  N2  UNL     1      -2.731  -1.273  -2.581  1.00  0.00           N  
HETATM   39  H1  UNL     1       0.347  -1.391  -3.306  1.00  0.00           H  
HETATM   40  H2  UNL     1       0.064  -2.954  -2.417  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.919  -2.532  -3.814  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.523  -1.220   1.143  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.360   0.394   1.931  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.835   1.549  -0.206  1.00  0.00           H  
HETATM   45  H7  UNL     1       3.087  -0.031  -1.020  1.00  0.00           H  
HETATM   46  H8  UNL     1       4.308   2.384   1.364  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.863   1.508   1.536  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.453   0.952   2.471  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.222  -0.168  -1.459  1.00  0.00           H  
HETATM   50  H12 UNL     1       5.128   1.631  -1.255  1.00  0.00           H  
HETATM   51  H13 UNL     1       6.983  -1.408  -0.161  1.00  0.00           H  
HETATM   52  H14 UNL     1       9.376  -1.339   0.438  1.00  0.00           H  
HETATM   53  H15 UNL     1       9.355   2.868   0.118  1.00  0.00           H  
HETATM   54  H16 UNL     1       6.957   2.860  -0.486  1.00  0.00           H  
HETATM   55  H17 UNL     1      -1.664   0.534   0.560  1.00  0.00           H  
HETATM   56  H18 UNL     1      -4.564  -0.847   0.886  1.00  0.00           H  
HETATM   57  H19 UNL     1      -5.428  -2.502   2.364  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.942  -4.132   3.377  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.855  -4.072   2.400  1.00  0.00           H  
HETATM   60  H22 UNL     1       0.281  -2.725   3.520  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.390   3.122   0.780  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.847   3.625  -2.135  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.891   4.601  -0.974  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.674   4.733  -0.916  1.00  0.00           H  
HETATM   65  H27 UNL     1      -7.522   1.435   0.151  1.00  0.00           H  
HETATM   66  H28 UNL     1      -7.658   2.942   1.089  1.00  0.00           H  
HETATM   67  H29 UNL     1      -8.010   2.949  -0.668  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.071  -0.702  -3.436  1.00  0.00           H  
HETATM   69  H31 UNL     1      -5.811  -0.141  -1.942  1.00  0.00           H  
HETATM   70  H32 UNL     1      -4.835   1.024  -2.945  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.022  -1.713  -3.457  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3   38
CONECT    3    4   19
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   11
CONECT   10   46   47   48
CONECT   11   12   49   50
CONECT   12   13   13   18
CONECT   13   14   51
CONECT   14   15   15   52
CONECT   15   16   17
CONECT   17   18   18   53
CONECT   18   54
CONECT   19   20   29   55
CONECT   20   21   21   25
CONECT   21   22   56
CONECT   22   23   23   57
CONECT   23   24   58
CONECT   24   25   25   28
CONECT   25   26
CONECT   26   27
CONECT   27   28   59   60
CONECT   29   30   36   36
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   35   61
CONECT   34   62   63   64
CONECT   35   65   66   67
CONECT   36   37   38
CONECT   37   68   69   70
CONECT   38   71
END

HMDB0251745
     RDKit          3D
Elgodipine
 71 74  0  0  0  0  0  0  0  0999 V2000
   -0.3949   -2.0943   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -1.4366   -2.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.8657   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -0.8634   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.4296   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.2053    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.1701    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.4686   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.4841    0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    1.3601    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    0.6801   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    0.7092   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -0.4530   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.4057    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    0.7900    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8635    0.8515    0.6492 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    1.9255    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665    1.9086   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.3492    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -1.4267    0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -1.5106    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -2.4883    2.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -3.3848    2.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790   -3.3249    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -2.3304    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -2.6097    1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -3.3623    2.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400   -4.1306    2.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866    0.0917   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763    1.2144   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    1.7095    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1839    1.7458   -0.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    2.8267   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    4.0455   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299    2.5113    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -0.4468   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9102    0.0016   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -1.2726   -2.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.3907   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -2.9535   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -2.5317   -3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -1.2195    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    0.3942    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8345    1.5490   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   -0.0311   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076    2.3842    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    1.5084    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4535    0.9518    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -0.1680   -1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    1.6308   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834   -1.4075   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760   -1.3391    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3550    2.8680    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    2.8598   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6641    0.5343    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -0.8466    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -2.5015    2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -4.1318    3.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -4.0723    2.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -2.7252    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903    3.1223    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8471    3.6249   -2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    4.6011   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742    4.7325   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5218    1.4351    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577    2.9415    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0095    2.9492   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711   -0.7020   -3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -0.1414   -1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    1.0238   -2.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7126   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  3 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  1  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 29 36  2  0
 36 37  1  0
 36 38  1  0
 38  2  1  0
 18 12  1  0
 25 20  1  0
 28 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 37 68  1  0
 37 69  1  0
 37 70  1  0
 38 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
IQB 875	MeSH
IQB-875	MeSH
Isopropyl (2-(N-methyl-N-(4-fluorobenzyl)amine)ethyl-2,6-dimethyl-4-(2',3'-methylenedioxyphenyl)-1,5-dihydropyridine-3,5-dicarboxylate)	MeSH

Chemical Formula

C₂₉H₃₃FN₂O₆

Average Molecular Weight

524.589

Monoisotopic Molecular Weight

524.232264954

IUPAC Name

3-(2-{[(4-fluorophenyl)methyl](methyl)amino}ethyl) 5-propan-2-yl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-(2-{[(4-fluorophenyl)methyl](methyl)amino}ethyl) 5-isopropyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CC(C)OC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OCCN(C)CC1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3

InChI Key

ZGRIPYHIFXGCHR-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

Dihydropyridinecarboxylic acid derivative
Benzodioxole
Phenylmethylamine
Benzylamine
Halobenzene
Aralkylamine
Fluorobenzene
Dihydropyridine
Aryl fluoride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydropyridine
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Azacycle
Secondary aliphatic amine
Secondary amine
Enamine
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organofluoride
Organohalogen 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	4.46	ALOGPS
logP	4.16	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.46	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.33 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142.62 m³·mol⁻¹	ChemAxon
Polarizability	54.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	223.439	30932474
DeepCCS	[M-H]-	221.044	30932474
DeepCCS	[M-2H]-	253.927	30932474
DeepCCS	[M+Na]+	229.352	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elgodipine	CC(C)OC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OCCN(C)CC1=CC=C(F)C=C1	5051.8	Standard polar	33892256
Elgodipine	CC(C)OC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OCCN(C)CC1=CC=C(F)C=C1	3444.6	Standard non polar	33892256
Elgodipine	CC(C)OC(=O)C1=C(C)NC(C)=C(C1C1=C2OCOC2=CC=C1)C(=O)OCCN(C)CC1=CC=C(F)C=C1	3544.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Elgodipine,1TMS,isomer #1	CC1=C(C(=O)OCCN(C)CC2=CC=C(F)C=C2)C(C2=CC=CC3=C2OCO3)C(C(=O)OC(C)C)=C(C)N1[Si](C)(C)C	3583.3	Semi standard non polar	33892256
Elgodipine,1TMS,isomer #1	CC1=C(C(=O)OCCN(C)CC2=CC=C(F)C=C2)C(C2=CC=CC3=C2OCO3)C(C(=O)OC(C)C)=C(C)N1[Si](C)(C)C	2867.2	Standard non polar	33892256
Elgodipine,1TMS,isomer #1	CC1=C(C(=O)OCCN(C)CC2=CC=C(F)C=C2)C(C2=CC=CC3=C2OCO3)C(C(=O)OC(C)C)=C(C)N1[Si](C)(C)C	4702.5	Standard polar	33892256
Elgodipine,1TBDMS,isomer #1	CC1=C(C(=O)OCCN(C)CC2=CC=C(F)C=C2)C(C2=CC=CC3=C2OCO3)C(C(=O)OC(C)C)=C(C)N1[Si](C)(C)C(C)(C)C	3772.0	Semi standard non polar	33892256
Elgodipine,1TBDMS,isomer #1	CC1=C(C(=O)OCCN(C)CC2=CC=C(F)C=C2)C(C2=CC=CC3=C2OCO3)C(C(=O)OC(C)C)=C(C)N1[Si](C)(C)C(C)(C)C	3127.2	Standard non polar	33892256
Elgodipine,1TBDMS,isomer #1	CC1=C(C(=O)OCCN(C)CC2=CC=C(F)C=C2)C(C2=CC=CC3=C2OCO3)C(C(=O)OC(C)C)=C(C)N1[Si](C)(C)C(C)(C)C	4699.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elgodipine 10V, Positive-QTOF	splash10-0ar3-0905540000-13d745d9b1f1745193f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elgodipine 20V, Positive-QTOF	splash10-0a4i-0914420000-f521c68aef196c57c251	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elgodipine 40V, Positive-QTOF	splash10-0a4i-5911000000-9f8aac65e72f2bc21ae8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elgodipine 10V, Negative-QTOF	splash10-00di-0101090000-2718f93551b14486a54d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elgodipine 20V, Negative-QTOF	splash10-00di-0001490000-eef4c8cb97503e1d852d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elgodipine 40V, Negative-QTOF	splash10-05fv-6669110000-398cd2560e29a9a6a140	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

54706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60701

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 Elgodipine (HMDB0251745)

MOL for HMDB0251745 (Elgodipine)

3D MOL for HMDB0251745 (Elgodipine)

3D SDF for HMDB0251745 (Elgodipine)

3D-SDF for HMDB0251745 (Elgodipine)

PDB for HMDB0251745 (Elgodipine)

3D PDB for HMDB0251745 (Elgodipine)

SMILES for HMDB0251745 (Elgodipine)

INCHI for HMDB0251745 (Elgodipine)

Structure for HMDB0251745 (Elgodipine)

3D Structure for HMDB0251745 (Elgodipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra