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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:59:56 UTC

Update Date

2021-09-26 23:07:41 UTC

HMDB ID

HMDB0254005

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lemildipine

Description

{[4-(2,3-dichlorophenyl)-5-(methoxycarbonyl)-6-methyl-3-[(propan-2-yloxy)carbonyl]-1,4-dihydropyridin-2-yl]methoxy}carboximidic acid 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 a significant number of articles have been published on {[4-(2,3-dichlorophenyl)-5-(methoxycarbonyl)-6-methyl-3-[(propan-2-yloxy)carbonyl]-1,4-dihydropyridin-2-yl]methoxy}carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lemildipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lemildipine 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

  Mrv1572004221606192D          

 30 31  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 29  8  1  0  0  0  0
 29 20  1  0  0  0  0
 30  9  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0254005
     RDKit          3D
Lemildipine
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.6365   -0.2295   -4.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.4208   -3.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.1998   -2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.3736   -2.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3882   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    1.5816   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.3578   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.3085    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.7057    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    2.4912    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    2.8085    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    3.6143    2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    4.8005    2.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    3.1705    3.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.5050   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -0.1525    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.2380    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.4234   -0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -2.1321   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -3.4900    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.3256   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.4088   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -0.9804    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -1.3448    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -1.8503    2.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.9853    3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.6221    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.7776    2.4921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -1.1167    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.7184   -0.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.0931   -4.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.3080   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.2367   -5.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    1.8663   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    3.3021   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.5977   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    3.2400    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.1075    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    3.5026    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    5.0788    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    3.5052    4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -1.5520    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -3.6084    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -3.6252    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -4.3033   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -1.5569   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -2.2725   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -3.3115   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.2439   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -1.2961    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -2.1475    3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -2.3778    4.1076 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
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 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  5  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

  Mrv1572004221606192D          

 30 31  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717    0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  2  0  0  0  0
 27 20  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 29  8  1  0  0  0  0
 29 20  1  0  0  0  0
 30  9  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254005

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(C)NC(COC(O)=N)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)

> <INCHI_KEY>
WTOVRSWDBLIFHU-UHFFFAOYSA-N

> <FORMULA>
C20H22Cl2N2O6

> <MOLECULAR_WEIGHT>
457.3

> <EXACT_MASS>
456.0854918

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24831577226414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[4-(2,3-dichlorophenyl)-5-(methoxycarbonyl)-6-methyl-3-[(propan-2-yloxy)carbonyl]-1,4-dihydropyridin-2-yl]methoxy}carboximidic acid

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
1.0592714438700148

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.132021973849994

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6529845577377413

> <JCHEM_PKA_STRONGEST_BASIC>
10.73733974199974

> <JCHEM_POLAR_SURFACE_AREA>
117.94000000000003

> <JCHEM_REFRACTIVITY>
124.19439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lemildipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254005
     RDKit          3D
Lemildipine
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.6365   -0.2295   -4.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.4208   -3.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.1998   -2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.3736   -2.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3882   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    1.5816   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.3578   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.3085    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.7057    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    2.4912    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    2.8085    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    3.6143    2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    4.8005    2.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    3.1705    3.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.5050   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -0.1525    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.2380    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.4234   -0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -2.1321   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -3.4900    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.3256   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.4088   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -0.9804    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -1.3448    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -1.8503    2.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.9853    3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.6221    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.7776    2.4921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -1.1167    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.7184   -0.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.0931   -4.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.3080   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.2367   -5.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    1.8663   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    3.3021   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.5977   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    3.2400    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.1075    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    3.5026    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    5.0788    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    3.5052    4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -1.5520    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -3.6084    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -3.6252    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -4.3033   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -1.5569   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -2.2725   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -3.3115   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.2439   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -1.2961    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -2.1475    3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -2.3778    4.1076 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
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 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  5  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       8.002  -3.080   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       8.002   0.000   0.000  0.00  0.00          Cl+0
HETATM   23  N   UNK     0       9.336   8.470   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.907   0.294   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   28                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   12                                                       
CONECT    8   13   29                                                       
CONECT    9    1    2   30                                                  
CONECT   10    3   14   24                                                  
CONECT   11    6   15   17                                                  
CONECT   12    7   17   21                                                  
CONECT   13    8   16   24                                                  
CONECT   14   10   15   18                                                  
CONECT   15   11   14   16                                                  
CONECT   16   13   15   19                                                  
CONECT   17   11   12   22                                                  
CONECT   18   14   25   28                                                  
CONECT   19   16   26   30                                                  
CONECT   20   23   27   29                                                  
CONECT   21   12                                                            
CONECT   22   17                                                            
CONECT   23   20                                                            
CONECT   24   10   13                                                       
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28    4   18                                                       
CONECT   29    8   20                                                       
CONECT   30    9   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0254005
HETATM    1  C1  UNL     1       3.636  -0.229  -4.209  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.010   0.421  -3.132  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.004  -0.200  -2.448  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.678  -1.374  -2.840  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.271   0.388  -1.303  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.550   1.582  -0.834  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.669   2.358  -1.461  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.616   2.308   0.002  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.631   1.706   0.299  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.642   2.491   1.093  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.219   2.809   2.373  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.159   3.614   2.691  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.136   4.801   2.149  1.00  0.00           N  
HETATM   14  O4  UNL     1       0.828   3.171   3.552  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.894   0.505  -0.155  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.168  -0.153   0.056  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.153   0.238   0.700  1.00  0.00           O  
HETATM   18  O6  UNL     1      -2.344  -1.423  -0.561  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.559  -2.132  -0.417  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.241  -3.490   0.173  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.187  -2.326  -1.781  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.281  -0.409  -0.589  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.809  -0.980   0.715  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.115  -1.345   1.670  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.364  -1.850   2.896  1.00  0.00           C  
HETATM   26  C18 UNL     1       1.697  -1.985   3.155  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.608  -1.622   2.203  1.00  0.00           C  
HETATM   28 CL1  UNL     1       4.340  -1.778   2.492  1.00  0.00          CL  
HETATM   29  C20 UNL     1       2.152  -1.117   0.976  1.00  0.00           C  
HETATM   30 CL2  UNL     1       3.414  -0.718  -0.156  1.00  0.00          CL  
HETATM   31  H1  UNL     1       4.746  -0.093  -4.065  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.394  -1.308  -4.201  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.400   0.237  -5.191  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.624   1.866  -1.418  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.758   3.302  -0.888  1.00  0.00           H  
HETATM   36  H6  UNL     1       2.427   2.598  -2.519  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.913   3.240   0.337  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.625   2.107   1.060  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.709   3.503   0.519  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.902   5.079   1.514  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.946   3.505   4.499  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.271  -1.552   0.211  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.180  -3.608   0.434  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.894  -3.625   1.075  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.507  -4.303  -0.563  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.959  -1.557  -1.997  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.365  -2.273  -2.529  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.687  -3.312  -1.836  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.144  -1.244  -1.149  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.179  -1.296   1.616  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.335  -2.148   3.671  1.00  0.00           H  
HETATM   52  H22 UNL     1       2.066  -2.378   4.108  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   22
CONECT    6    7    8
CONECT    7   34   35   36
CONECT    8    9   37
CONECT    9   10   15   15
CONECT   10   11   38   39
CONECT   11   12
CONECT   12   13   13   14
CONECT   13   40
CONECT   14   41
CONECT   15   16   22
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   21   42
CONECT   20   43   44   45
CONECT   21   46   47   48
CONECT   22   23   49
CONECT   23   24   24   29
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   29   29
CONECT   29   30
END

HMDB0254005
     RDKit          3D
Lemildipine
 52 53  0  0  0  0  0  0  0  0999 V2000
    3.6365   -0.2295   -4.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.4208   -3.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.1998   -2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.3736   -2.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    0.3882   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    1.5816   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    2.3578   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    2.3085    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.7057    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415    2.4912    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    2.8085    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    3.6143    2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    4.8005    2.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    3.1705    3.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938    0.5050   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -0.1525    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526    0.2380    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.4234   -0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -2.1321   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -3.4900    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -2.3256   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.4088   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -0.9804    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -1.3448    1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -1.8503    2.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -1.9853    3.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.6221    2.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -1.7776    2.4921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -1.1167    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.7184   -0.1556 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -0.0931   -4.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -1.3080   -4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003    0.2367   -5.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    1.8663   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    3.3021   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.5977   -2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    3.2400    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    2.1075    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7087    3.5026    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    5.0788    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    3.5052    4.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -1.5520    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -3.6084    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -3.6252    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -4.3033   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -1.5569   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -2.2725   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6870   -3.3115   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -1.2439   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791   -1.2961    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -2.1475    3.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656   -2.3778    4.1076 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
 10 11  1  0
 11 12  1  0
 12 13  2  3
 12 14  1  0
  9 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 15 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  5  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{[4-(2,3-dichlorophenyl)-5-(methoxycarbonyl)-6-methyl-3-[(propan-2-yloxy)carbonyl]-1,4-dihydropyridin-2-yl]methoxy}carboximidate	Generator
1,4-Dihydropyridine	MeSH
Dihydropyridine	MeSH
Lemildipine	MeSH

Chemical Formula

C₂₀H₂₂Cl₂N₂O₆

Average Molecular Weight

457.3

Monoisotopic Molecular Weight

456.0854918

IUPAC Name

{[4-(2,3-dichlorophenyl)-5-(methoxycarbonyl)-6-methyl-3-[(propan-2-yloxy)carbonyl]-1,4-dihydropyridin-2-yl]methoxy}carboximidic acid

Traditional Name

lemildipine

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)NC(COC(O)=N)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC(C)C

InChI Identifier

InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)

InChI Key

WTOVRSWDBLIFHU-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
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carbamic acid ester
Amino acid or derivatives
Carboxylic acid ester
Carbonic acid derivative
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
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	3.73	ALOGPS
logP	1.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	10.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	124.19 m³·mol⁻¹	ChemAxon
Polarizability	44.25 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]+	204.364	30932474
DeepCCS	[M-H]-	202.006	30932474
DeepCCS	[M-2H]-	235.071	30932474
DeepCCS	[M+Na]+	211.182	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lemildipine	COC(=O)C1=C(C)NC(COC(O)=N)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC(C)C	4927.2	Standard polar	33892256
Lemildipine	COC(=O)C1=C(C)NC(COC(O)=N)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC(C)C	2910.3	Standard non polar	33892256
Lemildipine	COC(=O)C1=C(C)NC(COC(O)=N)=C(C1C1=C(Cl)C(Cl)=CC=C1)C(=O)OC(C)C	3243.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lemildipine,2TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(=N)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3086.9	Semi standard non polar	33892256
Lemildipine,2TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(=N)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	2914.1	Standard non polar	33892256
Lemildipine,2TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(=N)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	4288.2	Standard polar	33892256
Lemildipine,2TMS,isomer #2	COC(=O)C1=C(C)NC(COC(=N[Si](C)(C)C)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3050.7	Semi standard non polar	33892256
Lemildipine,2TMS,isomer #2	COC(=O)C1=C(C)NC(COC(=N[Si](C)(C)C)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	2771.9	Standard non polar	33892256
Lemildipine,2TMS,isomer #2	COC(=O)C1=C(C)NC(COC(=N[Si](C)(C)C)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	4373.6	Standard polar	33892256
Lemildipine,2TMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(O)=N[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3001.1	Semi standard non polar	33892256
Lemildipine,2TMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(O)=N[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	2780.6	Standard non polar	33892256
Lemildipine,2TMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(O)=N[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	4304.8	Standard polar	33892256
Lemildipine,3TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(=N[Si](C)(C)C)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3032.9	Semi standard non polar	33892256
Lemildipine,3TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(=N[Si](C)(C)C)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	2808.9	Standard non polar	33892256
Lemildipine,3TMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C)C(COC(=N[Si](C)(C)C)O[Si](C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3851.2	Standard polar	33892256
Lemildipine,2TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(=N)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3521.2	Semi standard non polar	33892256
Lemildipine,2TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(=N)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3254.5	Standard non polar	33892256
Lemildipine,2TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(=N)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	4253.2	Standard polar	33892256
Lemildipine,2TBDMS,isomer #2	COC(=O)C1=C(C)NC(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3503.6	Semi standard non polar	33892256
Lemildipine,2TBDMS,isomer #2	COC(=O)C1=C(C)NC(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3130.1	Standard non polar	33892256
Lemildipine,2TBDMS,isomer #2	COC(=O)C1=C(C)NC(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	4350.2	Standard polar	33892256
Lemildipine,2TBDMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(O)=N[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3456.7	Semi standard non polar	33892256
Lemildipine,2TBDMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(O)=N[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3111.8	Standard non polar	33892256
Lemildipine,2TBDMS,isomer #3	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(O)=N[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	4305.4	Standard polar	33892256
Lemildipine,3TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3664.2	Semi standard non polar	33892256
Lemildipine,3TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3295.2	Standard non polar	33892256
Lemildipine,3TBDMS,isomer #1	COC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(COC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)C)C1C1=CC=CC(Cl)=C1Cl	3979.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9004100000-24ce65fa544b0782b380	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lemildipine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	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 - Lemildipine 10V, Positive-QTOF	splash10-0bta-2006900000-451088c65f8905dfaeeb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 20V, Positive-QTOF	splash10-0kmj-2059100000-5aca6e3b2aa3582610cc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 40V, Positive-QTOF	splash10-0f7c-3169000000-95d2612642f95b0eb76c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 10V, Negative-QTOF	splash10-0006-9001200000-3c904b47184c1429fd9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 20V, Negative-QTOF	splash10-0006-9000000000-92e94f724e6a99640cf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 40V, Negative-QTOF	splash10-0006-9001000000-b7ccf88c9aba61dffccf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 10V, Positive-QTOF	splash10-000b-0009100000-1242d5ea8eae5b4630f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 20V, Positive-QTOF	splash10-00kr-0009100000-92df7cab4219748e1e4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 40V, Positive-QTOF	splash10-0pbc-0119000000-b5c857ef96c64f37f451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 10V, Negative-QTOF	splash10-0a4i-0005900000-5eb50b4ace5623792858	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 20V, Negative-QTOF	splash10-06sl-9006300000-38e15b96dc523a512227	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lemildipine 40V, Negative-QTOF	splash10-001l-9016000000-2706387ea822300f89a7	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

59356

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65953

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 Lemildipine (HMDB0254005)

MOL for HMDB0254005 (Lemildipine)

3D MOL for HMDB0254005 (Lemildipine)

3D SDF for HMDB0254005 (Lemildipine)

3D-SDF for HMDB0254005 (Lemildipine)

PDB for HMDB0254005 (Lemildipine)

3D PDB for HMDB0254005 (Lemildipine)

SMILES for HMDB0254005 (Lemildipine)

INCHI for HMDB0254005 (Lemildipine)

Structure for HMDB0254005 (Lemildipine)

3D Structure for HMDB0254005 (Lemildipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra