Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:32:47 UTC

Update Date

2021-09-26 22:57:17 UTC

HMDB ID

HMDB0247541

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-Hydroxycilostazol, trans-

Description

87153-04-6 belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 87153-04-6. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4'-hydroxycilostazol, trans- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4'-Hydroxycilostazol, trans- 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


  Mrv1652306181919222D          

 28 31  0  0  0  0            999 V2000
    7.3674   -5.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -4.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -3.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -1.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  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
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END

HMDB0247541
     RDKit          3D
4'-Hydroxycilostazol, trans-
 55 58  0  0  0  0  0  0  0  0999 V2000
   -9.5647    0.0538    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4120   -0.2622    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496   -1.0083   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385   -0.4186   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -0.0412   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.0664   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.4078   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.5102   -0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.8499   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.8734   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2463   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.2660   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.0171   -1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.4122   -3.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.5905   -3.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.9408   -2.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.0069   -1.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.0858   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.9194    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.4313    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -0.4024    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.0155    1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.5170    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.1392   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    0.6448    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022    0.5365    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    0.1952    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897    0.0962    1.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -0.9476   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500   -2.0688   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    0.5519   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -1.1077   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.1279   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.8967    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    0.2284    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.5897   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.1381   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.5432    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    2.2784    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.0054   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.7238   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -2.1148   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.4585    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    0.1405    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -2.3739    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -1.5513    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    0.2319    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693   -0.5101    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.3891    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516    0.9430    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.6486   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.6721   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.9204    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.7217    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    0.2802    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  7 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
 27  5  1  0
 17 13  1  0
 24 18  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
M  END


  Mrv1652306181919222D          

 28 31  0  0  0  0            999 V2000
    7.3674   -5.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -4.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -3.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151   -2.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -3.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476   -1.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  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
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247541

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC(CC1)N1N=NN=C1CCCCOC1=CC=C2NC(=O)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O3/c26-16-7-5-15(6-8-16)25-19(22-23-24-25)3-1-2-12-28-17-9-10-18-14(13-17)4-11-20(27)21-18/h9-10,13,15-16,26H,1-8,11-12H2,(H,21,27)

> <INCHI_KEY>
KFXNZXLUGHLDBB-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O3

> <MOLECULAR_WEIGHT>
385.468

> <EXACT_MASS>
385.211389749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95646180269253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-[1-(4-hydroxycyclohexyl)-1H-1,2,3,4-tetrazol-5-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9188476559999996

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.314078491786045

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.357561479352892

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4768644215810184

> <JCHEM_POLAR_SURFACE_AREA>
102.16

> <JCHEM_REFRACTIVITY>
118.80439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4-[1-(4-hydroxycyclohexyl)-1,2,3,4-tetrazol-5-yl]butoxy}-3,4-dihydro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247541
     RDKit          3D
4'-Hydroxycilostazol, trans-
 55 58  0  0  0  0  0  0  0  0999 V2000
   -9.5647    0.0538    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4120   -0.2622    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496   -1.0083   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385   -0.4186   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -0.0412   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.0664   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.4078   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.5102   -0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.8499   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.8734   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2463   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.2660   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.0171   -1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.4122   -3.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.5905   -3.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.9408   -2.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.0069   -1.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.0858   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.9194    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.4313    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -0.4024    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.0155    1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.5170    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.1392   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    0.6448    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022    0.5365    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    0.1952    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897    0.0962    1.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -0.9476   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500   -2.0688   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    0.5519   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -1.1077   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.1279   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.8967    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    0.2284    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.5897   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.1381   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.5432    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    2.2784    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.0054   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.7238   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -2.1148   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.4585    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    0.1405    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -2.3739    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -1.5513    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    0.2319    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693   -0.5101    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.3891    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516    0.9430    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.6486   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.6721   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.9204    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.7217    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    0.2802    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  7 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
 27  5  1  0
 17 13  1  0
 24 18  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 18-JUN-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-19         0                                  
HETATM    1  O   UNK     0      13.753  -9.503   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.608  -8.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.143  -8.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.999  -7.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.319  -6.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.784  -5.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.928  -6.967   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.175  -5.382   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       7.668  -5.702   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       6.898  -4.368   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       7.929  -3.224   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      21.339  -6.160   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   28                                                  
CONECT   28   27   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0247541
HETATM    1  O1  UNL     1      -9.565   0.054   1.276  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.412  -0.262   0.913  1.00  0.00           C  
HETATM    3  C2  UNL     1      -8.150  -1.008  -0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.038  -0.419  -1.147  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.876  -0.041  -0.284  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.632   0.066  -0.875  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.496   0.408  -0.172  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.269   0.510  -0.774  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.080   0.850  -0.127  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.096   0.873  -1.085  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.378   1.246  -0.353  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.538   1.266  -1.316  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.785  -0.017  -1.970  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.181  -0.412  -3.106  1.00  0.00           N  
HETATM   15  N2  UNL     1       2.607  -1.591  -3.457  1.00  0.00           N  
HETATM   16  N3  UNL     1       3.479  -1.941  -2.547  1.00  0.00           N  
HETATM   17  N4  UNL     1       3.618  -1.007  -1.620  1.00  0.00           N  
HETATM   18  C12 UNL     1       4.500  -1.086  -0.508  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.890  -0.919   0.845  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.933  -1.431   1.853  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.043  -0.402   1.849  1.00  0.00           C  
HETATM   22  O3  UNL     1       7.277  -1.015   1.953  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.011   0.517   0.678  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.683  -0.139  -0.624  1.00  0.00           C  
HETATM   25  C18 UNL     1      -3.659   0.645   1.189  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.902   0.537   1.776  1.00  0.00           C  
HETATM   27  C20 UNL     1      -6.025   0.195   1.061  1.00  0.00           C  
HETATM   28  N5  UNL     1      -7.290   0.096   1.715  1.00  0.00           N  
HETATM   29  H1  UNL     1      -9.081  -0.948  -0.950  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.950  -2.069  -0.064  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.426   0.552  -1.574  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.762  -1.108  -1.953  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.539  -0.128  -1.953  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.201   1.897   0.271  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.844   0.228   0.758  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.069   1.590  -1.906  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.213  -0.138  -1.508  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.466   0.543   0.475  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.252   2.278   0.046  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.244   2.005  -2.119  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.446   1.724  -0.872  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.975  -2.115  -0.477  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.937  -1.458   0.954  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.731   0.141   1.132  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.350  -2.374   1.482  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.484  -1.551   2.859  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.878   0.232   2.769  1.00  0.00           H  
HETATM   48  H20 UNL     1       7.969  -0.510   1.421  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.311   1.389   0.812  1.00  0.00           H  
HETATM   50  H22 UNL     1       7.052   0.943   0.569  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.520   0.649  -1.385  1.00  0.00           H  
HETATM   52  H24 UNL     1       6.616  -0.672  -0.972  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.786   0.920   1.797  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.031   0.722   2.840  1.00  0.00           H  
HETATM   55  H27 UNL     1      -7.383   0.280   2.742  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    6   27
CONECT    6    7   33
CONECT    7    8   25   25
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16   16
CONECT   16   17
CONECT   17   18
CONECT   18   19   24   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49   50
CONECT   24   51   52
CONECT   25   26   53
CONECT   26   27   27   54
CONECT   27   28
CONECT   28   55
END

HMDB0247541
     RDKit          3D
4'-Hydroxycilostazol, trans-
 55 58  0  0  0  0  0  0  0  0999 V2000
   -9.5647    0.0538    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4120   -0.2622    0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1496   -1.0083   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0385   -0.4186   -1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8756   -0.0412   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    0.0664   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    0.4078   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.5102   -0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.8499   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.8734   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2463   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.2660   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -0.0171   -1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -0.4122   -3.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.5905   -3.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -1.9408   -2.5470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -1.0069   -1.6200 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.0858   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.9194    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.4313    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428   -0.4024    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.0155    1.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    0.5170    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6834   -0.1392   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585    0.6448    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9022    0.5365    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248    0.1952    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897    0.0962    1.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -0.9476   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9500   -2.0688   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    0.5519   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -1.1077   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.1279   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.8967    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437    0.2284    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.5897   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.1381   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.5432    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    2.2784    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.0054   -2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.7238   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -2.1148   -0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -1.4585    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    0.1405    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -2.3739    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -1.5513    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    0.2319    2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9693   -0.5101    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    1.3891    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0516    0.9430    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    0.6486   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6158   -0.6721   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.9204    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.7217    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    0.2802    2.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
  7 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28  2  1  0
 27  5  1  0
 17 13  1  0
 24 18  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-trans-Hydroxy cilostazol	MeSH

Chemical Formula

C₂₀H₂₇N₅O₃

Average Molecular Weight

385.468

Monoisotopic Molecular Weight

385.211389749

IUPAC Name

6-{4-[1-(4-hydroxycyclohexyl)-1H-1,2,3,4-tetrazol-5-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

Traditional Name

6-{4-[1-(4-hydroxycyclohexyl)-1,2,3,4-tetrazol-5-yl]butoxy}-3,4-dihydro-1H-quinolin-2-one

CAS Registry Number

Not Available

SMILES

OC1CCC(CC1)N1N=NN=C1CCCCOC1=CC=C2NC(=O)CCC2=C1

InChI Identifier

InChI=1S/C20H27N5O3/c26-16-7-5-15(6-8-16)25-19(22-23-24-25)3-1-2-12-28-17-9-10-18-14(13-17)4-11-20(27)21-18/h9-10,13,15-16,26H,1-8,11-12H2,(H,21,27)

InChI Key

KFXNZXLUGHLDBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Tetrahydroquinolone
Tetrahydroquinoline
Alkyl aryl ether
Cyclohexanol
Benzenoid
Azole
Cyclic alcohol
Heteroaromatic compound
Tetrazole
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Carboxylic acid derivative
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.24	ALOGPS
logP	1.92	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.36	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.8 m³·mol⁻¹	ChemAxon
Polarizability	41.96 Å³	ChemAxon
Number of Rings	4	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+H]+	190.981	30932474
DeepCCS	[M-H]-	188.571	30932474
DeepCCS	[M-2H]-	222.651	30932474
DeepCCS	[M+Na]+	198.003	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	191.7	32859911
AllCCS	[M+NH4]+	196.3	32859911
AllCCS	[M+Na]+	196.9	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxycilostazol, trans-	OC1CCC(CC1)N1N=NN=C1CCCCOC1=CC=C2NC(=O)CCC2=C1	4305.3	Standard polar	33892256
4'-Hydroxycilostazol, trans-	OC1CCC(CC1)N1N=NN=C1CCCCOC1=CC=C2NC(=O)CCC2=C1	3722.0	Standard non polar	33892256
4'-Hydroxycilostazol, trans-	OC1CCC(CC1)N1N=NN=C1CCCCOC1=CC=C2NC(=O)CCC2=C1	3926.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxycilostazol, trans-,2TMS,isomer #1	C[Si](C)(C)OC1CCC(N2N=NN=C2CCCCOC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)CC1	3683.1	Semi standard non polar	33892256
4'-Hydroxycilostazol, trans-,2TMS,isomer #1	C[Si](C)(C)OC1CCC(N2N=NN=C2CCCCOC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)CC1	3582.4	Standard non polar	33892256
4'-Hydroxycilostazol, trans-,2TMS,isomer #1	C[Si](C)(C)OC1CCC(N2N=NN=C2CCCCOC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C)CC1	4760.8	Standard polar	33892256
4'-Hydroxycilostazol, trans-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(N2N=NN=C2CCCCOC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)CC1	4135.6	Semi standard non polar	33892256
4'-Hydroxycilostazol, trans-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(N2N=NN=C2CCCCOC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)CC1	4001.4	Standard non polar	33892256
4'-Hydroxycilostazol, trans-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(N2N=NN=C2CCCCOC2=CC=C3C(=C2)CCC(=O)N3[Si](C)(C)C(C)(C)C)CC1	4743.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxycilostazol, trans- GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r1-7529000000-ce5e6ffbb38d789a6bb9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxycilostazol, trans- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxycilostazol, trans- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxycilostazol, trans- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxycilostazol, trans- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxycilostazol, trans- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 4'-Hydroxycilostazol, trans- 10V, Positive-QTOF	splash10-000i-0009000000-2d85b0295a4846a39f64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxycilostazol, trans- 20V, Positive-QTOF	splash10-000l-0059000000-fa96daf00debafd6be87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxycilostazol, trans- 40V, Positive-QTOF	splash10-0400-2983000000-db54f50aa9c2277c8d43	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxycilostazol, trans- 10V, Negative-QTOF	splash10-001i-0109000000-95eff375a1fd56e52646	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxycilostazol, trans- 20V, Negative-QTOF	splash10-001i-0139000000-7d3fe9d63fb462aeb0be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxycilostazol, trans- 40V, Negative-QTOF	splash10-03di-0921000000-ad0617ae961116cb0c43	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

8198558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10022985

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 4'-Hydroxycilostazol, trans- (HMDB0247541)

MOL for HMDB0247541 (4'-Hydroxycilostazol, trans-)

3D MOL for HMDB0247541 (4'-Hydroxycilostazol, trans-)

3D SDF for HMDB0247541 (4'-Hydroxycilostazol, trans-)

3D-SDF for HMDB0247541 (4'-Hydroxycilostazol, trans-)

PDB for HMDB0247541 (4'-Hydroxycilostazol, trans-)

3D PDB for HMDB0247541 (4'-Hydroxycilostazol, trans-)

SMILES for HMDB0247541 (4'-Hydroxycilostazol, trans-)

INCHI for HMDB0247541 (4'-Hydroxycilostazol, trans-)

Structure for HMDB0247541 (4'-Hydroxycilostazol, trans-)

3D Structure for HMDB0247541 (4'-Hydroxycilostazol, trans-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra