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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:19:33 UTC

Update Date

2021-09-26 23:01:43 UTC

HMDB ID

HMDB0250321

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clevidipine

Description

Clevidipine, also known as cleviprex, 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. Clevidipine is a drug which is used for the reduction of blood pressure when when oral antihypertensive therapy is not feasible or not desirable. Based on a literature review very few articles have been published on Clevidipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clevidipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clevidipine 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


  Mrv0541 03241314462D          

 30 31  0  0  0  0            999 V2000
    6.0696    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    0.8617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5810   -0.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 21 30  2  0  0  0  0
M  END

HMDB0250321
     RDKit          3D
Clevidipine
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.8927    0.2807    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.6824   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.4862   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -0.8440   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -1.7854   -1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.1362    0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -0.4040    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.2401    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.4581    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8019    1.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.2824   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    0.0918   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.3481   -2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    0.2963   -2.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.1016   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.3277   -3.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.2712   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -0.4764   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.8349    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -0.2846   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639   -0.4830   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.5494    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2681    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    1.6469    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    2.4269    2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    1.8839    3.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.5224    3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.1832    5.3278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.2657    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -1.9879    2.8792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   -0.8266    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    0.7609    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    0.5841    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    0.9420   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.5791   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -1.3173   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.1871   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.4448    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.2732    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.5953   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1820   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.5396   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.6006   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.1690   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.6116   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.6368   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507   -0.1545   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    0.1677    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -1.5595   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.6171    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    2.0672    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    3.4961    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    2.5053    4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 22 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  7 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv0541 03241314462D          

 30 31  0  0  0  0            999 V2000
    6.0696    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5810    0.8617    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5810   -0.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -3.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3675   -3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6420   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0709   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 21 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250321

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC

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

> <INCHI_KEY>
KPBZROQVTHLCDU-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2NO6

> <MOLECULAR_WEIGHT>
456.316

> <EXACT_MASS>
455.090242887

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.123799281312515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
4.089828297666668

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.312958224208066

> <JCHEM_POLAR_SURFACE_AREA>
90.93

> <JCHEM_REFRACTIVITY>
113.9308

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250321
     RDKit          3D
Clevidipine
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.8927    0.2807    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.6824   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.4862   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -0.8440   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -1.7854   -1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.1362    0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -0.4040    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.2401    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.4581    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8019    1.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.2824   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    0.0918   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.3481   -2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    0.2963   -2.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.1016   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.3277   -3.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.2712   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -0.4764   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.8349    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -0.2846   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639   -0.4830   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.5494    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2681    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    1.6469    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    2.4269    2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    1.8839    3.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.5224    3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.1832    5.3278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.2657    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -1.9879    2.8792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   -0.8266    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    0.7609    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    0.5841    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    0.9420   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.5791   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -1.3173   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.1871   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.4448    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.2732    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.5953   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1820   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.5396   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.6006   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.1690   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.6116   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.6368   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507   -0.1545   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    0.1677    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -1.5595   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.6171    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    2.0672    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    3.4961    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    2.5053    4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 22 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  7 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 24-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAR-13         0                                  
HETATM    1  C   UNK     0      11.330   1.980   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.996   1.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.996  -0.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.330  -1.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.664  -0.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.664   1.210   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      14.151   1.609   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      14.151  -0.729   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      11.330  -2.640   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.996  -3.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.663  -2.640   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.329  -3.410   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.995  -2.640   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.663  -1.100   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.996  -4.950   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      11.330  -5.720   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      12.664  -4.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.664  -3.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.907  -6.039   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.753  -6.039   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.997  -2.640   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.331  -3.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.665  -2.640   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.998  -3.410   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.332  -2.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.666  -3.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.999  -2.640   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.333  -3.410   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.332  -1.100   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.025  -1.705   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10   18                                                  
CONECT   10   11   15    9                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18    9   17   21                                                  
CONECT   19   15                                                            
CONECT   20   17                                                            
CONECT   21   18   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   21                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0250321
HETATM    1  C1  UNL     1       6.893   0.281   1.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.686   0.682  -0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.054  -0.486  -1.165  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.750  -0.844  -0.562  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.075  -1.785  -1.035  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.273  -0.136   0.529  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.045  -0.404   1.165  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.952  -0.240   0.249  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.644  -0.458   0.666  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.506  -0.802   1.869  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.451  -0.282  -0.278  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.202   0.092  -1.515  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.188   0.348  -2.009  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.256   0.296  -2.437  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.593   0.102  -2.044  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.693   0.328  -3.035  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.859  -0.271  -0.828  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.264  -0.476  -0.399  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.550  -0.835   0.767  1.00  0.00           O  
HETATM   20  O6  UNL     1      -5.329  -0.285  -1.258  1.00  0.00           O  
HETATM   21  C14 UNL     1      -6.664  -0.483  -0.838  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.833  -0.549   0.195  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.215   0.268   1.378  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.378   1.647   1.248  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.683   2.427   2.344  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.839   1.884   3.601  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.681   0.522   3.737  1.00  0.00           C  
HETATM   28 CL1  UNL     1      -2.876  -0.183   5.328  1.00  0.00          CL  
HETATM   29  C21 UNL     1      -2.372  -0.266   2.625  1.00  0.00           C  
HETATM   30 CL2  UNL     1      -2.259  -1.988   2.879  1.00  0.00          CL  
HETATM   31  H1  UNL     1       6.843  -0.827   1.097  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.126   0.761   1.630  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.910   0.584   1.352  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.668   0.942  -0.884  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.041   1.579  -0.453  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.779  -1.317  -1.157  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.882  -0.187  -2.229  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.084  -1.445   1.546  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.948   0.273   2.037  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.108   0.595  -3.110  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.612   1.182  -1.455  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.835  -0.540  -1.971  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.062   0.601  -3.443  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.329   1.169  -2.750  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.201  -0.612  -3.248  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.216   0.637  -4.005  1.00  0.00           H  
HETATM   47  H17 UNL     1      -7.351  -0.154  -1.652  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.820   0.168   0.051  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.849  -1.559  -0.581  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.929  -1.617   0.489  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.254   2.067   0.256  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.810   3.496   2.247  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.080   2.505   4.468  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   38   39
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   14
CONECT   13   40   41   42
CONECT   14   15   43
CONECT   15   16   17   17
CONECT   16   44   45   46
CONECT   17   18   22
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   47   48   49
CONECT   22   23   50
CONECT   23   24   24   29
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   27   53
CONECT   27   28   29   29
CONECT   29   30
END

HMDB0250321
     RDKit          3D
Clevidipine
 53 54  0  0  0  0  0  0  0  0999 V2000
    6.8927    0.2807    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859    0.6824   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -0.4862   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497   -0.8440   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751   -1.7854   -1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.1362    0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -0.4040    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.2401    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.4581    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8019    1.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -0.2824   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    0.0918   -1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.3481   -2.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    0.2963   -2.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932    0.1016   -2.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925    0.3277   -3.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.2712   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2642   -0.4764   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.8349    0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -0.2846   -1.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639   -0.4830   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.5494    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    0.2681    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    1.6469    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    2.4269    2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391    1.8839    3.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    0.5224    3.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -0.1832    5.3278 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -0.2657    2.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -1.9879    2.8792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   -0.8266    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260    0.7609    1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099    0.5841    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6678    0.9420   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.5791   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7789   -1.3173   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.1871   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -1.4448    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.2732    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    0.5953   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    1.1820   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.5396   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.6006   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.1690   -2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.6116   -3.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    0.6368   -4.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3507   -0.1545   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8197    0.1677    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8493   -1.5595   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.6171    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    2.0672    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102    3.4961    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    2.5053    4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 22 11  1  0
 29 23  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  7 38  1  0
  7 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Clevidipine butyrate	Kegg
Cleviprex	Kegg
Clevidipine butyric acid	Generator
Butyroxymethyl methyl 4-(2',3'-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate	MeSH
Methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₃Cl₂NO₆

Average Molecular Weight

456.316

Monoisotopic Molecular Weight

455.090242887

IUPAC Name

methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

Traditional Name

methyl 5-{[(butanoyloxy)methoxy]carbonyl}-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC

InChI Identifier

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

InChI Key

KPBZROQVTHLCDU-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
Tricarboxylic acid or derivatives
1,2-dichlorobenzene
Chlorobenzene
Acylal
Fatty acid ester
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Secondary amine
Enamine
Azacycle
Secondary aliphatic amine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organooxygen compound
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)

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	4.98	ALOGPS
logP	4.09	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	5.31	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	10	ChemAxon
Refractivity	113.93 m³·mol⁻¹	ChemAxon
Polarizability	45.12 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]+	203.934	30932474
DeepCCS	[M-H]-	201.576	30932474
DeepCCS	[M-2H]-	235.117	30932474
DeepCCS	[M+Na]+	210.345	30932474
AllCCS	[M+H]+	201.2	32859911
AllCCS	[M+H-H2O]+	199.1	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	203.8	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	204.8	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clevidipine	CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC	4554.8	Standard polar	33892256
Clevidipine	CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC	2719.0	Standard non polar	33892256
Clevidipine	CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(Cl)=C1Cl)C(=O)OC	3122.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clevidipine,1TMS,isomer #1	CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl	3062.5	Semi standard non polar	33892256
Clevidipine,1TMS,isomer #1	CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl	2529.6	Standard non polar	33892256
Clevidipine,1TMS,isomer #1	CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl	4036.0	Standard polar	33892256
Clevidipine,1TBDMS,isomer #1	CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl	3275.2	Semi standard non polar	33892256
Clevidipine,1TBDMS,isomer #1	CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl	2761.6	Standard non polar	33892256
Clevidipine,1TBDMS,isomer #1	CCCC(=O)OCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OC)C1C1=CC=CC(Cl)=C1Cl	4033.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clevidipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9005200000-98df3b31c9d7a0ea8c9b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clevidipine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clevidipine , positive-QTOF	splash10-0059-0015900000-5d813bb035601f752e65	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Clevidipine , positive-QTOF	splash10-000l-0019000000-3e3b6549a7821bc27951	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 10V, Positive-QTOF	splash10-059i-9008100000-153ee29cfcb6dfa77efc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 20V, Positive-QTOF	splash10-00dr-9046000000-218219f66c08cdfbbf77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 40V, Positive-QTOF	splash10-00fu-8193000000-b3a1e799ddf3fccfe407	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 10V, Negative-QTOF	splash10-014i-9005300000-55fb7a320bd4e785d686	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 20V, Negative-QTOF	splash10-0fri-8019000000-f6a29f367280ef5a5809	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 40V, Negative-QTOF	splash10-014i-9038000000-73d4443b6ba434fe955f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 10V, Positive-QTOF	splash10-052r-0009300000-d9dc6ba0a22d25f76bb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 20V, Positive-QTOF	splash10-0a4i-0239000000-4d5f4e7491bf6796e5a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 40V, Positive-QTOF	splash10-0006-4394000000-13e58fdf70cf215717c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 10V, Negative-QTOF	splash10-0udi-0009100000-f5a663becfb61e994b0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 20V, Negative-QTOF	splash10-000i-9004000000-affe81c5e27270212cc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clevidipine 40V, Negative-QTOF	splash10-001i-9021000000-6372b017c8ce4be6be65	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

DB04920

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

135722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clevidipine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Clevidipine (HMDB0250321)

MOL for HMDB0250321 (Clevidipine)

3D MOL for HMDB0250321 (Clevidipine)

3D SDF for HMDB0250321 (Clevidipine)

3D-SDF for HMDB0250321 (Clevidipine)

PDB for HMDB0250321 (Clevidipine)

3D PDB for HMDB0250321 (Clevidipine)

SMILES for HMDB0250321 (Clevidipine)

INCHI for HMDB0250321 (Clevidipine)

Structure for HMDB0250321 (Clevidipine)

3D Structure for HMDB0250321 (Clevidipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra