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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:04:41 UTC

Update Date

2021-09-26 23:04:39 UTC

HMDB ID

HMDB0252228

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenticonazole

Description

Fenticonazole, also known as terlomexin or micofulvin, belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. Fenticonazole nitrate is also applied topically as a 2% cream or solution for the treatment of fungal skin infections. Fenticonazole is a very strong basic compound (based on its pKa). It is active against a range of organisms including dermatophyte pathogens, Malassezia furfur, and Candida albicans. A 200 mg pessary is inserted into the vagina at bedtime for 3 nights or a 600 mg pessary is inserted once only at bedtime. Fenticonazole is an imidazole antifungal drug, used locally as the nitrate in the treatment of vulvovaginal candidiasis. Burning and itching have been reported after the application of fenticonazole nitrate. Intravaginal preparations of fenticonazole may damage latex contraceptives and additional contraceptive measures are therefore necessary during local administration. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenticonazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenticonazole 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


  Mrv1572004221607032D          

 30 33  0  0  0  0            999 V2000
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 13 12  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  2  0  0  0  0
 28 13  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END

HMDB0252228
     RDKit          3D
Fenticonazole
 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.6462   -5.6820    0.4402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -3.9728    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -3.1873    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.8679    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2559   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.2275   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.5383    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    1.8945    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    2.6704    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    3.9348    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.9085   -0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    2.6687   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.7331   -1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    1.5580   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.9945   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -0.2352   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7336   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.0271    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.5635    1.5689 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.4449    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -1.5740   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -1.6194   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.5161   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    0.5990   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    0.6335    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.2980    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    1.7526    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -2.0714   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.4390   -2.8059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -3.4084   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -3.6638    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.2689    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.6380    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0549    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -0.0027   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    2.3577    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    4.7709    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    2.3706   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.4960   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.8353   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.9000   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -1.7362   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -2.4381   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -2.4576   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -0.5072   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.4752   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    1.5179    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.9159    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    2.7399    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -4.0645   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  8  1  0
 27 15  1  0
 25 20  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
M  END


  Mrv1572004221607032D          

 30 33  0  0  0  0            999 V2000
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -1.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 13 12  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  2  0  0  0  0
 28 13  1  0  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 29 16  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252228

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2

> <INCHI_KEY>
ZCJYUTQZBAIHBS-UHFFFAOYSA-N

> <FORMULA>
C24H20Cl2N2OS

> <MOLECULAR_WEIGHT>
455.4

> <EXACT_MASS>
454.0673398

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63127587177988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.937028471333333

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
126.14209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lomexin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252228
     RDKit          3D
Fenticonazole
 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.6462   -5.6820    0.4402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -3.9728    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -3.1873    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.8679    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2559   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.2275   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.5383    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    1.8945    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    2.6704    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    3.9348    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.9085   -0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    2.6687   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.7331   -1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    1.5580   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.9945   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -0.2352   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7336   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.0271    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.5635    1.5689 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.4449    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -1.5740   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -1.6194   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.5161   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    0.5990   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    0.6335    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.2980    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    1.7526    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -2.0714   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.4390   -2.8059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -3.4084   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -3.6638    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.2689    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.6380    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0549    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -0.0027   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    2.3577    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    4.7709    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    2.3706   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.4960   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.8353   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.9000   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -1.7362   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -2.4381   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -2.4576   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -0.5072   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.4752   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    1.5179    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.9159    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    2.7399    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -4.0645   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  8  1  0
 27 15  1  0
 25 20  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  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      -2.468  10.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.468   9.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.134  11.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.134   8.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  10.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.867   4.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.199   4.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.468  -3.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.867   6.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.199   6.045   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.134  -2.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.303  -4.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.779  -3.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.533  -0.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.533   2.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.287  -3.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.533   3.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.199   9.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.533   6.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.134  -0.885   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.199  -0.115   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -5.136  -3.195   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      -2.468   1.425   0.000  0.00  0.00          Cl+0
HETATM   27  N   UNK     0       0.763  -4.795   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       1.533  -2.425   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       0.199   1.425   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       1.533   8.355   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   20                                                       
CONECT    5    3   20                                                       
CONECT    6    9   18                                                       
CONECT    7   10   18                                                       
CONECT    8   11   19                                                       
CONECT    9    6   21                                                       
CONECT   10    7   21                                                       
CONECT   11    8   22                                                       
CONECT   12   13   27                                                       
CONECT   13   12   28                                                       
CONECT   14   19   23                                                       
CONECT   15   24   28                                                       
CONECT   16   18   29                                                       
CONECT   17   27   28                                                       
CONECT   18    6    7   16                                                  
CONECT   19    8   14   25                                                  
CONECT   20    4    5   30                                                  
CONECT   21    9   10   30                                                  
CONECT   22   11   23   24                                                  
CONECT   23   14   22   26                                                  
CONECT   24   15   22   29                                                  
CONECT   25   19                                                            
CONECT   26   23                                                            
CONECT   27   12   17                                                       
CONECT   28   13   15   17                                                  
CONECT   29   16   24                                                       
CONECT   30   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0252228
HETATM    1 CL1  UNL     1      -1.646  -5.682   0.440  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.997  -3.973   0.223  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.237  -3.187   1.328  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.545  -1.868   1.184  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.630  -1.256  -0.057  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.831   0.227  -0.178  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.226   0.538   0.269  1.00  0.00           C  
HETATM    8  N1  UNL     1      -4.631   1.895   0.281  1.00  0.00           N  
HETATM    9  C7  UNL     1      -4.701   2.670   1.393  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.080   3.935   1.032  1.00  0.00           C  
HETATM   11  N2  UNL     1      -5.244   3.908  -0.313  1.00  0.00           N  
HETATM   12  C9  UNL     1      -4.967   2.669  -0.743  1.00  0.00           C  
HETATM   13  O1  UNL     1      -2.330   0.733  -1.296  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.211   1.558  -1.209  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.017   0.994  -0.582  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.481  -0.235  -0.852  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.647  -0.734  -0.232  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.322   0.027   0.672  1.00  0.00           C  
HETATM   19  S1  UNL     1       3.774  -0.563   1.569  1.00  0.00           S  
HETATM   20  C15 UNL     1       5.252  -0.445   0.650  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.660  -1.574  -0.099  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.820  -1.619  -0.813  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.647  -0.516  -0.819  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.286   0.599  -0.113  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.095   0.634   0.617  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.836   1.298   0.964  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.708   1.753   0.353  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.380  -2.071  -1.172  1.00  0.00           C  
HETATM   29 CL2  UNL     1      -2.543  -1.439  -2.806  1.00  0.00          CL  
HETATM   30  C24 UNL     1      -2.068  -3.408  -1.035  1.00  0.00           C  
HETATM   31  H1  UNL     1      -2.155  -3.664   2.319  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.719  -1.269   2.071  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.147   0.638   0.664  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.341   0.055   1.291  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.983  -0.003  -0.382  1.00  0.00           H  
HETATM   36  H6  UNL     1      -4.507   2.358   2.438  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.217   4.771   1.741  1.00  0.00           H  
HETATM   38  H8  UNL     1      -5.013   2.371  -1.794  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.490   2.496  -0.674  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.906   1.835  -2.268  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.026  -0.900  -1.556  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.011  -1.736  -0.460  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.006  -2.438  -0.064  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.146  -2.458  -1.392  1.00  0.00           H  
HETATM   45  H15 UNL     1       8.590  -0.507  -1.375  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.873   1.475  -0.069  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.791   1.518   1.199  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.350   1.916   1.674  1.00  0.00           H  
HETATM   49  H19 UNL     1       0.305   2.740   0.574  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.864  -4.065  -1.903  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   30
CONECT    3    4   31
CONECT    4    5    5   32
CONECT    5    6   28
CONECT    6    7   13   33
CONECT    7    8   34   35
CONECT    8    9   12
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12
CONECT   12   38
CONECT   13   14
CONECT   14   15   39   40
CONECT   15   16   16   27
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   26
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   45
CONECT   24   25   25   46
CONECT   25   47
CONECT   26   27   27   48
CONECT   27   49
CONECT   28   29   30   30
CONECT   30   50
END

HMDB0252228
     RDKit          3D
Fenticonazole
 50 53  0  0  0  0  0  0  0  0999 V2000
   -1.6462   -5.6820    0.4402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -3.9728    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -3.1873    1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -1.8679    1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2559   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    0.2275   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256    0.5383    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    1.8945    0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7008    2.6704    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    3.9348    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444    3.9085   -0.3133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    2.6687   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    0.7331   -1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    1.5580   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    0.9945   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -0.2352   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.7336   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.0271    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -0.5635    1.5689 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519   -0.4449    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -1.5740   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -1.6194   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6466   -0.5161   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    0.5990   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    0.6335    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.2980    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    1.7526    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799   -2.0714   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -1.4390   -2.8059 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -3.4084   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -3.6638    2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.2689    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    0.6380    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0549    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834   -0.0027   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    2.3577    2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    4.7709    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    2.3706   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    2.4960   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    1.8353   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261   -0.9000   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -1.7362   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -2.4381   -0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1458   -2.4576   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900   -0.5072   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    1.4752   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7914    1.5179    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.9159    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054    2.7399    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -4.0645   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 12  8  1  0
 27 15  1  0
 25 20  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Micofulvin	MeSH
Fenizolan	MeSH
Terlomexin	MeSH
Fenticonazole mononitate	MeSH
Laurimic	MeSH
1-(2,4-Dichloro-beta-((p-(phenylthio)benzyl)oxy)phenethyl)imidazole	MeSH
Lomexin	MeSH
Fenticonazole	MeSH
1-[2-(2,4-Dichlorophenyl)-2-{[4-(phenylsulphanyl)benzyl]oxy}ethyl]imidazole	Generator

Chemical Formula

C₂₄H₂₀Cl₂N₂OS

Average Molecular Weight

455.4

Monoisotopic Molecular Weight

454.0673398

IUPAC Name

1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole

Traditional Name

lomexin

CAS Registry Number

Not Available

SMILES

ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2

InChI Key

ZCJYUTQZBAIHBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Benzylether
1,3-dichlorobenzene
Thiophenol ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Azacycle
Organoheterocyclic compound
Dialkyl ether
Sulfenyl compound
Ether
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aryl sulfide (CHEBI:83602 )
imidazoles (CHEBI:83602 )
ether (CHEBI:83602 )
dichlorobenzene (CHEBI:83602 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252228)

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	6.31	ALOGPS
logP	6.94	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	6.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.14 m³·mol⁻¹	ChemAxon
Polarizability	47.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.193	30932474
DeepCCS	[M-H]-	194.835	30932474
DeepCCS	[M-2H]-	228.347	30932474
DeepCCS	[M+Na]+	203.576	30932474
AllCCS	[M+H]+	203.2	32859911
AllCCS	[M+H-H2O]+	201.0	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	176.9	32859911
AllCCS	[M+Na-2H]-	175.8	32859911
AllCCS	[M+HCOO]-	174.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.4062 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2981.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	430.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	215.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	238.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	706.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	720.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1647.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	622.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1537.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	500.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	459.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	265.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	50.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenticonazole	ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1	5186.2	Standard polar	33892256
Fenticonazole	ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1	3543.4	Standard non polar	33892256
Fenticonazole	ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1	3678.5	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 - Fenticonazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9741000000-a8c76f6b3a0b28af1625	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenticonazole 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 - Fenticonazole 10V, Positive-QTOF	splash10-0a4i-0112900000-46cf9e9dd074434338a7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 20V, Positive-QTOF	splash10-05n0-7272900000-ff26145580002207c276	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 40V, Positive-QTOF	splash10-014i-9520000000-21f011440af5974a882b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 10V, Negative-QTOF	splash10-0udi-1100900000-51059ff81ac9c485b51c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 20V, Negative-QTOF	splash10-014i-9000100000-c8b9b00276e0c28f273f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 40V, Negative-QTOF	splash10-014l-9300000000-5d7190a694041d101c63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 10V, Positive-QTOF	splash10-0a4i-0100900000-2f4b22a20d91d1534c8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 20V, Positive-QTOF	splash10-0a4i-2402900000-6468adb535cb47025448	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 40V, Positive-QTOF	splash10-0002-4900000000-a3e107c49b59d03529a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 10V, Negative-QTOF	splash10-0udi-0000900000-da9f6872cb8459c59ed0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 20V, Negative-QTOF	splash10-053r-8900100000-0015573b2e5f9590b420	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenticonazole 40V, Negative-QTOF	splash10-014i-9300000000-19dba57e75cbae2b79c5	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

DB13434

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenticonazole

METLIN ID

Not Available

PubChem Compound

51755

PDB ID

Not Available

ChEBI ID

83602

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 Fenticonazole (HMDB0252228)

MOL for HMDB0252228 (Fenticonazole)

3D MOL for HMDB0252228 (Fenticonazole)

3D SDF for HMDB0252228 (Fenticonazole)

3D-SDF for HMDB0252228 (Fenticonazole)

PDB for HMDB0252228 (Fenticonazole)

3D PDB for HMDB0252228 (Fenticonazole)

SMILES for HMDB0252228 (Fenticonazole)

INCHI for HMDB0252228 (Fenticonazole)

Structure for HMDB0252228 (Fenticonazole)

3D Structure for HMDB0252228 (Fenticonazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra