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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:21:09 UTC

Update Date

2021-09-26 22:56:59 UTC

HMDB ID

HMDB0247344

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dehydrocilostazol

Description

6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2-dihydroquinolin-2-one 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 6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2-dihydroquinolin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dehydrocilostazol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dehydrocilostazol 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


  Mrv1652306181904422D          

 27 30  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    3.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  END

HMDB0247344
     RDKit          3D
3,4-Dehydrocilostazol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.3361   -0.9027    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2751   -0.8005    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -0.2943    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2249    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.6383    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.5556   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.9585   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.8889   -2.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.3103   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.1349   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.9264   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    2.0889   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    0.8955   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.0983   -3.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.8531   -2.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.7127   -1.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.3594   -1.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.8668    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    1.1594    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    0.4935    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -1.0038    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.3442    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -0.1058    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.4680   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -1.5415   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -1.1349   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -1.2050    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985    0.0225    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.1658    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -0.1777    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.4766   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.8120   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.5428   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    1.3464   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    1.5586   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.9603   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    2.8501   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.6064   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    1.8159    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    0.7773   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    2.2679    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    0.8775    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    0.6959    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -1.5532    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -1.2816    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.9136    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.9842    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -0.4451    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.3865    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -1.7925   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.9325   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.5850    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27  2  1  0
 26  5  1  0
 17 13  1  0
 23 18  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
M  END


  Mrv1652306181904422D          

 27 30  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    3.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    3.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    2.1394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247344

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC2=CC=C(OCCCCC3=NN=NN3C3CCCCC3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h9-12,14,16H,1-8,13H2,(H,21,26)

> <INCHI_KEY>
GHALECSGOJQOHW-UHFFFAOYSA-N

> <FORMULA>
C20H25N5O2

> <MOLECULAR_WEIGHT>
367.453

> <EXACT_MASS>
367.200825065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.357677520442145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.386089672666668

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.516325563729048

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46809933273106996

> <JCHEM_POLAR_SURFACE_AREA>
81.93

> <JCHEM_REFRACTIVITY>
118.2282

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247344
     RDKit          3D
3,4-Dehydrocilostazol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.3361   -0.9027    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2751   -0.8005    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -0.2943    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2249    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.6383    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.5556   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.9585   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.8889   -2.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.3103   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.1349   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.9264   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    2.0889   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    0.8955   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.0983   -3.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.8531   -2.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.7127   -1.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.3594   -1.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.8668    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    1.1594    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    0.4935    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -1.0038    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.3442    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -0.1058    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.4680   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -1.5415   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -1.1349   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -1.2050    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985    0.0225    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.1658    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -0.1777    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.4766   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.8120   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.5428   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    1.3464   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    1.5586   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.9603   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    2.8501   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.6064   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    1.8159    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    0.7773   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    2.2679    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    0.8775    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    0.6959    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -1.5532    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -1.2816    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.9136    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.9842    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -0.4451    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.3865    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -1.7925   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.9325   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.5850    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
 22 23  1  0
  7 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27  2  1  0
 26  5  1  0
 17 13  1  0
 23 18  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  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      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001   6.930   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.163   6.152   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       9.669   6.472   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      10.439   5.138   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       9.409   3.994   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.729   2.487   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.194   2.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.514   0.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.369  -0.525   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.905  -0.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.585   1.457   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    7   25                                                       
CONECT   25   24    4   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26    2                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0247344
HETATM    1  O1  UNL     1      -7.336  -0.903   2.745  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.275  -0.800   2.053  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.110  -0.294   2.592  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.014  -0.225   1.758  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.051  -0.638   0.431  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.932  -0.556  -0.381  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.950  -0.958  -1.696  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.867  -0.889  -2.540  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.643  -0.310  -2.057  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.898   1.135  -1.845  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.149   1.926  -1.216  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.452   2.089  -1.859  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.257   0.896  -2.048  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.443   0.098  -3.109  1.00  0.00           N  
HETATM   15  N2  UNL     1       3.267  -0.853  -2.771  1.00  0.00           N  
HETATM   16  N3  UNL     1       3.631  -0.713  -1.528  1.00  0.00           N  
HETATM   17  N4  UNL     1       3.022   0.359  -1.060  1.00  0.00           N  
HETATM   18  C12 UNL     1       3.150   0.867   0.278  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.613   1.159   0.531  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.099   0.493   1.807  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.916  -1.004   1.615  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.459  -1.344   1.431  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.593  -0.106   1.294  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.167  -1.468  -2.192  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.261  -1.541  -1.372  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.240  -1.135  -0.052  1.00  0.00           C  
HETATM   27  N5  UNL     1      -6.312  -1.205   0.756  1.00  0.00           N  
HETATM   28  H1  UNL     1      -5.098   0.022   3.625  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.100   0.166   2.160  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.039  -0.178   0.117  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.047  -0.477  -2.919  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.298  -0.812  -1.131  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.018   1.543  -2.948  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.931   1.346  -1.481  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.286   1.559  -0.123  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.305   2.960  -0.986  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.057   2.850  -1.246  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.359   2.606  -2.874  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.607   1.816   0.375  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.251   0.777  -0.291  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.810   2.268   0.591  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.524   0.878   2.648  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.187   0.696   1.871  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.370  -1.553   2.474  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.433  -1.282   0.656  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.043  -1.914   2.297  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.290  -1.984   0.543  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.601  -0.445   0.929  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.543   0.387   2.280  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.207  -1.792  -3.223  1.00  0.00           H  
HETATM   51  H24 UNL     1      -6.204  -1.933  -1.744  1.00  0.00           H  
HETATM   52  H25 UNL     1      -7.200  -1.585   0.365  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   27
CONECT    3    4    4   28
CONECT    4    5   29
CONECT    5    6    6   26
CONECT    6    7   30
CONECT    7    8   24   24
CONECT    8    9
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16   16
CONECT   16   17
CONECT   17   18
CONECT   18   19   23   39
CONECT   19   20   40   41
CONECT   20   21   42   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   48   49
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27
CONECT   27   52
END

HMDB0247344
     RDKit          3D
3,4-Dehydrocilostazol
 52 55  0  0  0  0  0  0  0  0999 V2000
   -7.3361   -0.9027    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2751   -0.8005    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1097   -0.2943    2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0136   -0.2249    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505   -0.6383    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321   -0.5556   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -0.9585   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.8889   -2.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.3103   -2.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    1.1349   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.9264   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    2.0889   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    0.8955   -2.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.0983   -3.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674   -0.8531   -2.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.7127   -1.5285 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216    0.3594   -1.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    0.8668    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    1.1594    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    0.4935    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158   -1.0038    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -1.3442    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926   -0.1058    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675   -1.4680   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611   -1.5415   -1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -1.1349   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -1.2050    0.7563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0985    0.0225    3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    0.1658    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -0.1777    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0466   -0.4766   -2.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.8120   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    1.5428   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    1.3464   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863    1.5586   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    2.9603   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    2.8501   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.6064   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    1.8159    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506    0.7773   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    2.2679    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    0.8775    2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1873    0.6959    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3701   -1.5532    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -1.2816    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.9136    2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.9842    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -0.4451    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    0.3865    2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -1.7925   -3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -1.9325   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2001   -1.5850    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dehydrocilostazol	MeSH

Chemical Formula

C₂₀H₂₅N₅O₂

Average Molecular Weight

367.453

Monoisotopic Molecular Weight

367.200825065

IUPAC Name

6-[4-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)butoxy]-1,2-dihydroquinolin-2-one

Traditional Name

6-[4-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)butoxy]-1H-quinolin-2-one

CAS Registry Number

Not Available

SMILES

O=C1NC2=CC=C(OCCCCC3=NN=NN3C3CCCCC3)C=C2C=C1

InChI Identifier

InChI=1S/C20H25N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h9-12,14,16H,1-8,13H2,(H,21,26)

InChI Key

GHALECSGOJQOHW-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

Dihydroquinolone
Dihydroquinoline
Alkyl aryl ether
Pyridinone
Benzenoid
Pyridine
Heteroaromatic compound
Tetrazole
Azole
Lactam
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organopnictogen 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

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Cilostazol Action Pathway (PathBank: SMP0000263)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.42	ALOGPS
logP	3.39	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.23 m³·mol⁻¹	ChemAxon
Polarizability	40.36 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]+	187.556	30932474
DeepCCS	[M-H]-	185.198	30932474
DeepCCS	[M-2H]-	219.025	30932474
DeepCCS	[M+Na]+	194.373	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dehydrocilostazol	O=C1NC2=CC=C(OCCCCC3=NN=NN3C3CCCCC3)C=C2C=C1	4109.1	Standard polar	33892256
3,4-Dehydrocilostazol	O=C1NC2=CC=C(OCCCCC3=NN=NN3C3CCCCC3)C=C2C=C1	3409.7	Standard non polar	33892256
3,4-Dehydrocilostazol	O=C1NC2=CC=C(OCCCCC3=NN=NN3C3CCCCC3)C=C2C=C1	3709.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dehydrocilostazol,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C21	3502.5	Semi standard non polar	33892256
3,4-Dehydrocilostazol,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C21	3346.5	Standard non polar	33892256
3,4-Dehydrocilostazol,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C21	4573.9	Standard polar	33892256
3,4-Dehydrocilostazol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C21	3670.0	Semi standard non polar	33892256
3,4-Dehydrocilostazol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C21	3548.8	Standard non polar	33892256
3,4-Dehydrocilostazol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C21	4613.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dehydrocilostazol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5923000000-dbf52f8dba500857e30a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dehydrocilostazol 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 - 3,4-Dehydrocilostazol 10V, Positive-QTOF	splash10-014i-0019000000-45e8bf4f90429824e999	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dehydrocilostazol 20V, Positive-QTOF	splash10-05o0-8129000000-2e5fc861ca11c1bdcaf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dehydrocilostazol 40V, Positive-QTOF	splash10-004i-0931000000-8c505662c0a417ce080f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dehydrocilostazol 10V, Negative-QTOF	splash10-014i-0009000000-8e9318c6643a0901dbc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dehydrocilostazol 20V, Negative-QTOF	splash10-014i-0119000000-5972b6db4df90f9ce83d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dehydrocilostazol 40V, Negative-QTOF	splash10-03dl-3922000000-29952df9de168c312ff6	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

8197458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 3,4-Dehydrocilostazol (HMDB0247344)

MOL for HMDB0247344 (3,4-Dehydrocilostazol)

3D MOL for HMDB0247344 (3,4-Dehydrocilostazol)

3D SDF for HMDB0247344 (3,4-Dehydrocilostazol)

3D-SDF for HMDB0247344 (3,4-Dehydrocilostazol)

PDB for HMDB0247344 (3,4-Dehydrocilostazol)

3D PDB for HMDB0247344 (3,4-Dehydrocilostazol)

SMILES for HMDB0247344 (3,4-Dehydrocilostazol)

INCHI for HMDB0247344 (3,4-Dehydrocilostazol)

Structure for HMDB0247344 (3,4-Dehydrocilostazol)

3D Structure for HMDB0247344 (3,4-Dehydrocilostazol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra