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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:01:08 UTC

Update Date

2021-09-26 23:02:34 UTC

HMDB ID

HMDB0250870

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Darodipine

Description

Darodipine belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom). Based on a literature review very few articles have been published on Darodipine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Darodipine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Darodipine 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

  Mrv1572010231512282D          

 27 29  0  0  0  0            999 V2000
   -1.8973   -1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    2.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -0.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -2.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0250870
     RDKit          3D
Darodipine
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4042   -1.8722    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -1.1304   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -1.2156   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.7719   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -0.2853    0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.8723   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.3889   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -1.8859   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.5148   -1.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -1.0646   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.1971   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.5424    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.0621    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.4480    2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.1398    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.3275    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.1292    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.3786    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    1.0786    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.5010    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.8372    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    3.7568    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    3.3434    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    4.0387   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    3.1779   -1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    1.9606   -1.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.0158   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -2.8022    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.2647    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.1963    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -1.4878   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.0399   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -2.7427   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -2.2639   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.0800   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -1.9299   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.8588   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.1778   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.6273   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -0.2576    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.4065    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    0.4353    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -0.9406    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    0.7853    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.9536    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.7620    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    3.1358    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    4.8055    1.5068 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  1  0
 26 27  2  0
 18  6  1  0
 27 19  1  0
 27 23  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
M  END

  Mrv1572010231512282D          

 27 29  0  0  0  0            999 V2000
   -1.8973   -1.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107   -0.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    2.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -0.9240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -2.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211   -2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -1.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4107    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8354    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250870

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3

> <INCHI_KEY>
QERUYFVNIOLCHV-UHFFFAOYSA-N

> <FORMULA>
C19H21N3O5

> <MOLECULAR_WEIGHT>
371.393

> <EXACT_MASS>
371.148120788

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67097098194746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
1.9391486886666682

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.451317172493134

> <JCHEM_PKA_STRONGEST_BASIC>
-3.346462412347282

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
100.41400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darodipine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250870
     RDKit          3D
Darodipine
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4042   -1.8722    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -1.1304   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -1.2156   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.7719   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -0.2853    0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.8723   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.3889   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -1.8859   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.5148   -1.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -1.0646   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.1971   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.5424    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.0621    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.4480    2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.1398    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.3275    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.1292    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.3786    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    1.0786    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.5010    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.8372    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    3.7568    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    3.3434    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    4.0387   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    3.1779   -1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    1.9606   -1.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.0158   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -2.8022    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.2647    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.1963    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -1.4878   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.0399   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -2.7427   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -2.2639   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.0800   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -1.9299   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.8588   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.1778   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.6273   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -0.2576    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.4065    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    0.4353    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -0.9406    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    0.7853    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.9536    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.7620    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    3.1358    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    4.8055    1.5068 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  1  0
 26 27  2  0
 18  6  1  0
 27 19  1  0
 27 23  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 23-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-OCT-15         0                                  
HETATM    1  O   UNK     0      -3.542  -2.870   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.884   2.080   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -3.963   2.080   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.633  -0.197   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.633  -0.197   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.039   4.358   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -2.712  -1.725   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -2.712  -4.016   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.039   1.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.039  -1.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.290   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.369   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.369  -2.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.290   3.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.369   3.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.369  -3.568   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.633   1.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.633   1.369   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.290  -2.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.039  -4.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.290  -3.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.633   4.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.633   4.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.214   1.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.293   1.369   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.583   2.067   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.583   2.172   0.000  0.00  0.00           C+0
CONECT    1    7    8                                                       
CONECT    2   17   24                                                       
CONECT    3   18   25                                                       
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   14   15                                                       
CONECT    7    1   13                                                       
CONECT    8    1   16                                                       
CONECT    9   10   11   12                                                  
CONECT   10    9   13   19                                                  
CONECT   11    9   14   17                                                  
CONECT   12    9   15   18                                                  
CONECT   13    7   10   16                                                  
CONECT   14    6   11   22                                                  
CONECT   15    6   12   23                                                  
CONECT   16    8   13   20                                                  
CONECT   17    2    4   11                                                  
CONECT   18    3    5   12                                                  
CONECT   19   10   21                                                       
CONECT   20   16   21                                                       
CONECT   21   19   20                                                       
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24    2   26                                                       
CONECT   25    3   27                                                       
CONECT   26   24                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0250870
HETATM    1  C1  UNL     1       5.404  -1.872   0.388  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.965  -1.130  -0.827  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.588  -1.216  -1.091  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.628  -0.772  -0.200  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.068  -0.285   0.866  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.193  -0.872  -0.501  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.760  -1.389  -1.629  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.748  -1.886  -2.632  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.622  -1.515  -1.975  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.605  -1.065  -1.066  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.043  -1.197  -1.428  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.198  -0.542   0.072  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.203  -0.062   1.044  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.878   0.448   2.152  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.566  -0.140   0.804  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.507   0.327   1.752  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.914   0.129   1.253  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.211  -0.379   0.493  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.453   1.079   0.805  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.062   1.501   1.958  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.241   2.837   2.200  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.812   3.757   1.291  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.207   3.343   0.145  1.00  0.00           C  
HETATM   24  N2  UNL     1      -0.300   4.039  -0.897  1.00  0.00           N  
HETATM   25  O5  UNL     1      -0.777   3.178  -1.758  1.00  0.00           O  
HETATM   26  N3  UNL     1      -0.600   1.961  -1.316  1.00  0.00           N  
HETATM   27  C19 UNL     1       0.010   2.016  -0.132  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.914  -2.802   0.062  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.154  -1.265   0.967  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.564  -2.196   1.037  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.509  -1.488  -1.724  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.196  -0.040  -0.667  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.295  -2.743  -2.219  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.177  -2.264  -3.533  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.375  -1.080  -3.035  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.936  -1.930  -2.880  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.606  -1.859  -0.755  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.473  -0.178  -1.515  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.108  -1.627  -2.454  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.407  -0.258   2.709  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.377   1.406   1.967  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.594   0.435   2.086  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.136  -0.941   1.058  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.129   0.785   0.387  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.361  -0.954   1.427  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.384   0.762   2.672  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.732   3.136   3.132  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.966   4.805   1.507  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   33   34   35
CONECT    9   10   36
CONECT   10   11   12   12
CONECT   11   37   38   39
CONECT   12   13   18
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   40   41
CONECT   17   42   43   44
CONECT   18   19   45
CONECT   19   20   20   27
CONECT   20   21   46
CONECT   21   22   22   47
CONECT   22   23   48
CONECT   23   24   24   27
CONECT   24   25
CONECT   25   26
CONECT   26   27   27
END

HMDB0250870
     RDKit          3D
Darodipine
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4042   -1.8722    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -1.1304   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -1.2156   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -0.7719   -0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -0.2853    0.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931   -0.8723   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.3889   -1.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -1.8859   -2.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.5148   -1.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -1.0646   -1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431   -1.1971   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.5424    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.0621    1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.4480    2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -0.1398    0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.3275    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    0.1292    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.3786    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    1.0786    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617    1.5010    1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.8372    2.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    3.7568    1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    3.3434    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    4.0387   -0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    3.1779   -1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    1.9606   -1.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.0158   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -2.8022    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -1.2647    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.1963    1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -1.4878   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.0399   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949   -2.7427   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -2.2639   -3.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -1.0800   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -1.9299   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -1.8588   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733   -0.1778   -1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.6273   -2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -0.2576    2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.4065    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5937    0.4353    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -0.9406    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294    0.7853    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606   -0.9536    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.7620    2.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    3.1358    3.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    4.8055    1.5068 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  1  0
 26 27  2  0
 18  6  1  0
 27 19  1  0
 27 23  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator

Chemical Formula

C₁₉H₂₁N₃O₅

Average Molecular Weight

371.393

Monoisotopic Molecular Weight

371.148120788

IUPAC Name

3,5-diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

darodipine

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC

InChI Identifier

InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3

InChI Key

QERUYFVNIOLCHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxadiazoles

Sub Class

Not Available

Direct Parent

Benzoxadiazoles

Alternative Parents

Substituents

Benzoxadiazole
Dihydropyridinecarboxylic acid derivative
Dihydropyridine
Dicarboxylic acid or derivatives
Benzenoid
Hydropyridine
Azole
Heteroaromatic compound
Furazan
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxadiazole
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Azacycle
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250870)

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	4.08	ALOGPS
logP	1.94	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	19.45	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	103.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.41 m³·mol⁻¹	ChemAxon
Polarizability	37.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	218.582	30932474
DeepCCS	[M+Na]+	194.524	30932474
AllCCS	[M+H]+	186.7	32859911
AllCCS	[M+H-H2O]+	183.8	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Darodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC	3713.7	Standard polar	33892256
Darodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC	2856.9	Standard non polar	33892256
Darodipine	CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC2=NON=C12)C(=O)OCC	2869.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Darodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC2=NON=C12	2983.7	Semi standard non polar	33892256
Darodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC2=NON=C12	2456.8	Standard non polar	33892256
Darodipine,1TMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC2=NON=C12	4063.0	Standard polar	33892256
Darodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC2=NON=C12	3179.7	Semi standard non polar	33892256
Darodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC2=NON=C12	2682.0	Standard non polar	33892256
Darodipine,1TBDMS,isomer #1	CCOC(=O)C1=C(C)N([Si](C)(C)C(C)(C)C)C(C)=C(C(=O)OCC)C1C1=CC=CC2=NON=C12	4049.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Darodipine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-5198000000-565409aa4a1bb15ccc7e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Darodipine 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 - Darodipine 10V, Positive-QTOF	splash10-0006-0019000000-87a288f9a842eed873fb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 20V, Positive-QTOF	splash10-03fu-1196000000-e38c011f5471081101ba	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 40V, Positive-QTOF	splash10-014i-0090000000-af3ba2d8b774ee2712c2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 10V, Negative-QTOF	splash10-00di-0029000000-56dec9c54aba35b1be1a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 20V, Negative-QTOF	splash10-00dj-1179000000-7d752999e6d54352a0a3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 40V, Negative-QTOF	splash10-0g6s-1091000000-21cc769678e6b227ff03	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 10V, Positive-QTOF	splash10-00fr-0029000000-bddd6268b0954985e6e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 20V, Positive-QTOF	splash10-0fh9-0297000000-1edb48860e8034e35bdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 40V, Positive-QTOF	splash10-052b-1492000000-cae1460fe6ec03f9735e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 10V, Negative-QTOF	splash10-00xr-0509000000-2e742e6a9a1d3740a34d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 20V, Negative-QTOF	splash10-00di-0279000000-476dc9a9a38cbd2fff83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darodipine 40V, Negative-QTOF	splash10-01di-0191000000-84f41439b80f83b65745	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

DB09234

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

46790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Darodipine

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 Darodipine (HMDB0250870)

MOL for HMDB0250870 (Darodipine)

3D MOL for HMDB0250870 (Darodipine)

3D SDF for HMDB0250870 (Darodipine)

3D-SDF for HMDB0250870 (Darodipine)

PDB for HMDB0250870 (Darodipine)

3D PDB for HMDB0250870 (Darodipine)

SMILES for HMDB0250870 (Darodipine)

INCHI for HMDB0250870 (Darodipine)

Structure for HMDB0250870 (Darodipine)

3D Structure for HMDB0250870 (Darodipine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra