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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:44:21 UTC

Update Date

2021-09-26 23:02:14 UTC

HMDB ID

HMDB0250644

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclofenil

Description

Cyclofenil, also known as sexovid or ondogyne, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Cyclofenil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclofenil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclofenil 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

  Mrv1572004221603152D          

 27 29  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  2  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

HMDB0250644
     RDKit          3D
Cyclofenil
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.0063   -4.4430   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.3614   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -2.5150   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -3.2127    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -2.2098    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3371   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.3320   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.1353    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9115    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    2.1620   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6811   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    3.9678   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.9926   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    4.4395    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.0948   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.3370    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.4770    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.0378    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.7876    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -1.3621    1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -2.5814    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -3.1665    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -3.2581   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.0205   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.5869   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    0.0178    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.0196    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -4.0575   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218   -5.3549   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115   -4.7313    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -3.2652   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.4280   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.9207   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    2.9132    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    4.3591   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    3.7411   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    5.6953   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    5.6054   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    5.1304    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    4.3863    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    3.2478   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.7973    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.6512    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -1.6662    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -3.2431    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -4.2109    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015   -2.5626    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.2146   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    1.1873   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.9017    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -0.9046    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 15 10  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

  Mrv1572004221603152D          

 27 29  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    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
    0.0000    2.4750    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
    0.0000    3.3000    0.0000 C   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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    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    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 16  2  0  0  0  0
 25 17  2  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250644

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

> <INCHI_KEY>
GVOUFPWUYJWQSK-UHFFFAOYSA-N

> <FORMULA>
C23H24O4

> <MOLECULAR_WEIGHT>
364.441

> <EXACT_MASS>
364.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0751905859787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetate

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.857644769

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.840155948109756

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
113.51809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclofenil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250644
     RDKit          3D
Cyclofenil
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.0063   -4.4430   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.3614   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -2.5150   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -3.2127    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -2.2098    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3371   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.3320   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.1353    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9115    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    2.1620   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6811   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    3.9678   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.9926   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    4.4395    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.0948   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.3370    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.4770    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.0378    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.7876    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -1.3621    1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -2.5814    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -3.1665    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -3.2581   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.0205   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.5869   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    0.0178    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.0196    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -4.0575   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218   -5.3549   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115   -4.7313    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -3.2652   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.4280   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.9207   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    2.9132    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    4.3591   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    3.7411   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    5.6953   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    5.6054   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    5.1304    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    4.3863    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    3.2478   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.7973    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.6512    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -1.6662    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -3.2431    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -4.2109    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015   -2.5626    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.2146   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    1.1873   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.9017    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -0.9046    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 15 10  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8   12   19                                                       
CONECT    9   13   19                                                       
CONECT   10   14   20                                                       
CONECT   11   15   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14   10   22                                                       
CONECT   15   11   22                                                       
CONECT   16    1   24   26                                                  
CONECT   17    2   25   27                                                  
CONECT   18    6    7   23                                                  
CONECT   19    8    9   23                                                  
CONECT   20   10   11   23                                                  
CONECT   21   12   13   26                                                  
CONECT   22   14   15   27                                                  
CONECT   23   18   19   20                                                  
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   16   21                                                       
CONECT   27   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0250644
HETATM    1  C1  UNL     1      -6.006  -4.443  -0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.993  -3.361  -0.737  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.011  -2.515  -1.681  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.981  -3.213   0.197  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.023  -2.210   0.139  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.841  -2.337  -0.564  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.906  -1.332  -0.610  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.130  -0.135   0.063  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.086   0.912   0.023  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.278   2.162  -0.244  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.631   2.681  -0.551  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.549   3.968  -1.346  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.671   4.993  -0.699  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.359   4.440   0.253  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.886   3.095  -0.237  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.255   0.337   0.323  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.443  -0.477   1.428  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.687  -1.038   1.687  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.747  -0.788   0.844  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.964  -1.362   1.135  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.404  -2.581   0.702  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.728  -3.167   1.037  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.639  -3.258  -0.030  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.542   0.021  -0.245  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.299   0.587  -0.513  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.285   0.018   0.765  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.228  -1.020   0.800  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.973  -4.058  -1.048  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.722  -5.355  -1.189  1.00  0.00           H  
HETATM   30  H3  UNL     1      -6.212  -4.731   0.404  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.658  -3.265  -1.092  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.025  -1.428  -1.164  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.200   1.921  -1.085  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.137   2.913   0.405  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.568   4.359  -1.489  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.138   3.741  -2.345  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.294   5.695  -0.109  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.142   5.605  -1.453  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.222   5.130   0.250  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.065   4.386   1.258  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.286   3.248  -1.261  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.703   2.797   0.422  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.585  -0.651   2.061  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.825  -1.666   2.542  1.00  0.00           H  
HETATM   45  H18 UNL     1       7.340  -3.243   0.100  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.578  -4.211   1.390  1.00  0.00           H  
HETATM   47  H20 UNL     1       7.301  -2.563   1.741  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.362   0.215  -0.903  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.239   1.187  -1.401  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.533   0.902   1.326  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.161  -0.905   1.361  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   27
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   26
CONECT    9   10   10   16
CONECT   10   11   15
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   41   42
CONECT   16   17   17   25
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20   24
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   45   46   47
CONECT   24   25   25   48
CONECT   25   49
CONECT   26   27   27   50
CONECT   27   51
END

HMDB0250644
     RDKit          3D
Cyclofenil
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.0063   -4.4430   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -3.3614   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -2.5150   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -3.2127    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -2.2098    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.3371   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.3320   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298   -0.1353    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    0.9115    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    2.1620   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    2.6811   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487    3.9678   -1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.9926   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    4.4395    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.0948   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.3370    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4428   -0.4770    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868   -1.0378    1.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -0.7876    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -1.3621    1.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   -2.5814    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -3.1665    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -3.2581   -0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.0205   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.5869   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    0.0178    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278   -1.0196    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -4.0575   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218   -5.3549   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2115   -4.7313    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -3.2652   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.4280   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.9207   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    2.9132    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682    4.3591   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381    3.7411   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    5.6953   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422    5.6054   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    5.1304    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    4.3863    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856    3.2478   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    2.7973    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -0.6512    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -1.6662    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -3.2431    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780   -4.2109    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015   -2.5626    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.2146   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    1.1873   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    0.9017    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -0.9046    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27  5  1  0
 15 10  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  7 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sexovid	Kegg
4-((4-(Acetyloxy)phenyl)cyclohexylidenemethyl)phenol acetate	MeSH
Cyclophenil	MeSH
Ondogyne	MeSH
4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetic acid	Generator

Chemical Formula

C₂₃H₂₄O₄

Average Molecular Weight

364.441

Monoisotopic Molecular Weight

364.167459253

IUPAC Name

4-{[4-(acetyloxy)phenyl](cyclohexylidene)methyl}phenyl acetate

Traditional Name

cyclofenil

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1

InChI Identifier

InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3

InChI Key

GVOUFPWUYJWQSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenol ester
Phenoxy compound
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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: HMDB0250644)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.76	ALOGPS
logP	4.86	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.52 m³·mol⁻¹	ChemAxon
Polarizability	41.08 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+H]+	188.299	30932474
DeepCCS	[M-H]-	185.941	30932474
DeepCCS	[M-2H]-	219.893	30932474
DeepCCS	[M+Na]+	195.121	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	192.4	32859911
AllCCS	[M+Na]+	193.2	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	192.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclofenil	CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1	4130.3	Standard polar	33892256
Cyclofenil	CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1	2783.6	Standard non polar	33892256
Cyclofenil	CC(=O)OC1=CC=C(C=C1)C(=C1CCCCC1)C1=CC=C(OC(C)=O)C=C1	2813.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclofenil GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-7049000000-a9a23053bc6b60be372d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclofenil 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 - Cyclofenil 10V, Positive-QTOF	splash10-014i-1009000000-577768ab827fc9454e17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 20V, Positive-QTOF	splash10-0avi-4049000000-39b48c9216839f5e1d63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 40V, Positive-QTOF	splash10-01ox-8093000000-af8608672d122695d2ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 10V, Negative-QTOF	splash10-03di-1009000000-f7c52441fe71e111d6e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 20V, Negative-QTOF	splash10-08mi-3029000000-93a666144a30a8efa5f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 40V, Negative-QTOF	splash10-056u-9082000000-552738c391fc6ab7c50f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 10V, Positive-QTOF	splash10-014i-0009000000-d369657df6c7573a5b1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 20V, Positive-QTOF	splash10-01b9-0029000000-057dad2650805373f0ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 40V, Positive-QTOF	splash10-006y-0294000000-75a7e6378c2c381eaa32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 10V, Negative-QTOF	splash10-03di-0019000000-7066432c2fe8a30c6c86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 20V, Negative-QTOF	splash10-03di-1019000000-0e14a19cde6717b4b117	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclofenil 40V, Negative-QTOF	splash10-004i-2092000000-8bb45c554fd7abdb2fce	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

DB13472

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyclofenil

METLIN ID

Not Available

PubChem Compound

2898

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 Cyclofenil (HMDB0250644)

MOL for HMDB0250644 (Cyclofenil)

3D MOL for HMDB0250644 (Cyclofenil)

3D SDF for HMDB0250644 (Cyclofenil)

3D-SDF for HMDB0250644 (Cyclofenil)

PDB for HMDB0250644 (Cyclofenil)

3D PDB for HMDB0250644 (Cyclofenil)

SMILES for HMDB0250644 (Cyclofenil)

INCHI for HMDB0250644 (Cyclofenil)

Structure for HMDB0250644 (Cyclofenil)

3D Structure for HMDB0250644 (Cyclofenil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra