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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:50:38 UTC

Update Date

2021-09-26 23:07:32 UTC

HMDB ID

HMDB0253939

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lacidipine

Description

Lacidipine belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Based on a literature review a significant number of articles have been published on Lacidipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lacidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lacidipine 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

  Mrv1652309112114512D          

 33 34  0  0  0  0            999 V2000
    2.8579   -0.0000    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
  7 33  1  0  0  0  0
M  END

HMDB0253939
     RDKit          3D
Lacidipine
 66 67  0  0  0  0  0  0  0  0999 V2000
   -2.2618    5.9384   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    4.8632   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    3.5677   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    2.4196   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.5793    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.0647   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    0.9834   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    2.2081   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.2612   -1.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.4542   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -2.7710   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -1.3960   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -2.6684    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -2.6251    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -3.9013   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -5.1221    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -6.2259   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.1258    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.0244    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.0987    2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.0410    3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.2447    4.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.3149    3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.1792    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2028    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.4147    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.4338    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    0.6382    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.2260   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    0.2309   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    1.5571   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -0.0123   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -0.8749   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    5.9833   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    6.9119   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    5.7667   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    4.9986    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    4.9556   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    2.7635   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123    2.8147   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.8554   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.3312   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.5766   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -3.3514   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -3.2486   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -5.2855    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -5.1454    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -7.1660   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -5.9280   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -6.4153    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.1759   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.2598    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.0140    4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.3528    5.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.4814    3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.0426    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.5821    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    1.3707   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    2.1259   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    2.1243   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    0.4110   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -1.1221   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    0.4212   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -1.7136   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -1.2575   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -0.5172   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 18  6  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END

  Mrv1652309112114512D          

 33 34  0  0  0  0            999 V2000
    2.8579   -0.0000    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 12 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253939

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3

> <INCHI_KEY>
GKQPCPXONLDCMU-UHFFFAOYSA-N

> <FORMULA>
C26H33NO6

> <MOLECULAR_WEIGHT>
455.551

> <EXACT_MASS>
455.230787787

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.37731014789347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethyl 4-{2-[3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.185153482666669

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.472693801249065

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4243192556523665

> <JCHEM_POLAR_SURFACE_AREA>
90.92999999999999

> <JCHEM_REFRACTIVITY>
129.9138

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diethyl 4-{2-[3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253939
     RDKit          3D
Lacidipine
 66 67  0  0  0  0  0  0  0  0999 V2000
   -2.2618    5.9384   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    4.8632   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    3.5677   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    2.4196   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.5793    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.0647   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    0.9834   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    2.2081   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.2612   -1.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.4542   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -2.7710   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -1.3960   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -2.6684    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -2.6251    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -3.9013   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -5.1221    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -6.2259   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.1258    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.0244    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.0987    2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.0410    3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.2447    4.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.3149    3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.1792    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2028    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.4147    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.4338    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    0.6382    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.2260   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    0.2309   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    1.5571   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -0.0123   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -0.8749   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    5.9833   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    6.9119   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    5.7667   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    4.9986    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    4.9556   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    2.7635   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123    2.8147   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.8554   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.3312   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.5766   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -3.3514   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -3.2486   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -5.2855    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -5.1454    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -7.1660   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -5.9280   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -6.4153    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.1759   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.2598    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.0140    4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.3528    5.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.4814    3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.0426    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.5821    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    1.3707   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    2.1259   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    2.1243   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    0.4110   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -1.1221   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    0.4212   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -1.7136   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -1.2575   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -0.5172   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 18  6  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  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       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.707   0.637   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.080   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.437   3.286   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.897   5.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   10   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    9                                                            
CONECT   33    7                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0253939
HETATM    1  C1  UNL     1      -2.262   5.938  -0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.394   4.863  -0.380  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.913   3.568  -0.611  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.283   2.420  -0.179  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.216   2.579   0.437  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.844   1.065  -0.430  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.981   0.983  -1.088  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.699   2.208  -1.576  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.610  -0.261  -1.366  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.984  -1.454  -0.915  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.645  -2.771  -1.205  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.856  -1.396  -0.264  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.253  -2.668   0.182  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.148  -2.625   0.821  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.778  -3.901  -0.032  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.245  -5.122   0.370  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.170  -6.226  -0.086  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.125  -0.126   0.046  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.932  -0.024   1.516  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.097  -0.099   2.267  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.981   0.041   3.621  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.769   0.245   4.202  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.368   0.315   3.453  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.307   0.179   2.080  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.525   0.203   1.304  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.696   0.415   1.843  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.929   0.434   1.028  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.032   0.638   1.568  1.00  0.00           O  
HETATM   29  O6  UNL     1       3.834   0.226  -0.308  1.00  0.00           O  
HETATM   30  C23 UNL     1       4.983   0.231  -1.155  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.696   1.557  -1.100  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.460  -0.012  -2.565  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.936  -0.875  -0.812  1.00  0.00           C  
HETATM   34  H1  UNL     1      -2.250   5.983  -2.051  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.872   6.912  -0.589  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.315   5.767  -0.649  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.343   4.999   0.716  1.00  0.00           H  
HETATM   38  H5  UNL     1      -0.355   4.956  -0.772  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.113   2.764  -2.301  1.00  0.00           H  
HETATM   40  H7  UNL     1      -4.012   2.815  -0.732  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.607   1.855  -2.166  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.514  -0.331  -1.890  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.603  -2.577  -1.782  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.028  -3.351  -1.888  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.973  -3.249  -0.284  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.211  -5.285   0.004  1.00  0.00           H  
HETATM   47  H14 UNL     1      -1.245  -5.145   1.489  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.625  -7.166  -0.306  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.690  -5.928  -1.025  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.969  -6.415   0.659  1.00  0.00           H  
HETATM   51  H18 UNL     1      -0.157  -0.176  -0.460  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.065  -0.260   1.820  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.887  -0.014   4.235  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.712   0.353   5.285  1.00  0.00           H  
HETATM   55  H22 UNL     1       1.308   0.481   3.999  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.505   0.043   0.244  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.780   0.582   2.900  1.00  0.00           H  
HETATM   58  H25 UNL     1       6.793   1.371  -1.103  1.00  0.00           H  
HETATM   59  H26 UNL     1       5.478   2.126  -2.027  1.00  0.00           H  
HETATM   60  H27 UNL     1       5.464   2.124  -0.191  1.00  0.00           H  
HETATM   61  H28 UNL     1       3.433   0.411  -2.659  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.407  -1.122  -2.681  1.00  0.00           H  
HETATM   63  H30 UNL     1       5.170   0.421  -3.274  1.00  0.00           H  
HETATM   64  H31 UNL     1       5.453  -1.714  -0.271  1.00  0.00           H  
HETATM   65  H32 UNL     1       6.373  -1.258  -1.760  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.805  -0.517  -0.208  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   39   40   41
CONECT    9   10   42
CONECT   10   11   12   12
CONECT   11   43   44   45
CONECT   12   13   18
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   46   47
CONECT   17   48   49   50
CONECT   18   19   51
CONECT   19   20   20   24
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   23   54
CONECT   23   24   24   55
CONECT   24   25
CONECT   25   26   26   56
CONECT   26   27   57
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   32   33
CONECT   31   58   59   60
CONECT   32   61   62   63
CONECT   33   64   65   66
END

HMDB0253939
     RDKit          3D
Lacidipine
 66 67  0  0  0  0  0  0  0  0999 V2000
   -2.2618    5.9384   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    4.8632   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9132    3.5677   -0.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    2.4196   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    2.5793    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.0647   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    0.9834   -1.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    2.2081   -1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.2612   -1.3663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836   -1.4542   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -2.7710   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -1.3960   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -2.6684    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -2.6251    0.8214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -3.9013   -0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2447   -5.1221    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -6.2259   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.1258    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321   -0.0244    1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -0.0987    2.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.0410    3.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    0.2447    4.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.3149    3.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    0.1792    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2028    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    0.4147    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    0.4338    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    0.6382    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.2260   -0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9827    0.2309   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964    1.5571   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -0.0123   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -0.8749   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    5.9833   -2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    6.9119   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    5.7667   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432    4.9986    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    4.9556   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    2.7635   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123    2.8147   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.8554   -2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.3312   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034   -2.5766   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -3.3514   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -3.2486   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -5.2855    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -5.1454    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -7.1660   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -5.9280   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692   -6.4153    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -0.1759   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.2598    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868   -0.0140    4.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120    0.3528    5.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    0.4814    3.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.0426    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    0.5821    2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    1.3707   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    2.1259   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    2.1243   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    0.4110   -2.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -1.1221   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    0.4212   -3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532   -1.7136   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -1.2575   -1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8054   -0.5172   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 18  6  1  0
 24 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 11 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Diethyl 4-{2-[3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid	HMDB

Chemical Formula

C₂₆H₃₃NO₆

Average Molecular Weight

455.551

Monoisotopic Molecular Weight

455.230787787

IUPAC Name

3,5-diethyl 4-{2-[3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3,5-diethyl 4-{2-[3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C)C(=O)OCC

InChI Identifier

InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3

InChI Key

GKQPCPXONLDCMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Dihydropyridinecarboxylic acid derivative
Tricarboxylic acid or derivatives
Styrene
Dihydropyridine
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Hydropyridine
Benzenoid
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Azacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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: HMDB0253939)

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	5.18	ALOGPS
logP	4.19	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	19.47	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.93 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129.91 m³·mol⁻¹	ChemAxon
Polarizability	49.38 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]+	206.201	30932474
DeepCCS	[M-H]-	203.843	30932474
DeepCCS	[M-2H]-	236.76	30932474
DeepCCS	[M+Na]+	212.294	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lacidipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C)C(=O)OCC	4555.8	Standard polar	33892256
Lacidipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C)C(=O)OCC	2818.0	Standard non polar	33892256
Lacidipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C)C(=O)OCC	3103.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lacidipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C	2927.5	Semi standard non polar	33892256
Lacidipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C	2560.8	Standard non polar	33892256
Lacidipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C	3840.0	Standard polar	33892256
Lacidipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C	3174.0	Semi standard non polar	33892256
Lacidipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C	2811.0	Standard non polar	33892256
Lacidipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC=C1C=CC(=O)OC(C)(C)C	3862.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lacidipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5009100000-7d2edd4c1abc04a03a67	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lacidipine 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 - Lacidipine 10V, Positive-QTOF	splash10-0udi-0009600000-0b264142fdab8a05770d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacidipine 20V, Positive-QTOF	splash10-0udi-0009000000-b3134064f9fc3cc7bcee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacidipine 40V, Positive-QTOF	splash10-01si-3069000000-a8173c98a051c4ff6721	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacidipine 10V, Negative-QTOF	splash10-0udi-0124900000-e7223c143e34ff173da3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacidipine 20V, Negative-QTOF	splash10-0udi-1109300000-e2774cc9915b186cfe7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lacidipine 40V, Negative-QTOF	splash10-001i-0197000000-9c15aac45d03f15cd89a	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

61981

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lacidipine

METLIN ID

Not Available

PubChem Compound

68733

PDB ID

Not Available

ChEBI ID

94480

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 Lacidipine (HMDB0253939)

MOL for HMDB0253939 (Lacidipine)

3D MOL for HMDB0253939 (Lacidipine)

3D SDF for HMDB0253939 (Lacidipine)

3D-SDF for HMDB0253939 (Lacidipine)

PDB for HMDB0253939 (Lacidipine)

3D PDB for HMDB0253939 (Lacidipine)

SMILES for HMDB0253939 (Lacidipine)

INCHI for HMDB0253939 (Lacidipine)

Structure for HMDB0253939 (Lacidipine)

3D Structure for HMDB0253939 (Lacidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra