Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:21:29 UTC

Update Date

2021-09-26 23:05:04 UTC

HMDB ID

HMDB0252466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fosfluconazole

Description

Fosfluconazole, also known as prodif, belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring. Based on a literature review a significant number of articles have been published on Fosfluconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fosfluconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fosfluconazole 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


  Mrv1572004221606102D          

 26 28  0  0  0  0            999 V2000
   -0.9228   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -2.0456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    0.8123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    1.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.0498    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 25 13  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END

HMDB0252466
     RDKit          3D
Fosfluconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    0.6266    0.0562    3.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.9554    2.8778 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7356   -2.4732    3.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.8925    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.9434    1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.0165    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.4013    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.5115    0.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    3.3484   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    4.2426   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    3.9441   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    2.9280    0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    0.0306   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -0.9910   -0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.1467   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -2.2135   -2.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -2.7311   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.9696   -0.6563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3499   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.5203   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.1204   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.1635   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -1.5512   -2.3698 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.0306   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -1.6487   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.6241   -0.3886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -2.5985    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -0.2560    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    1.4313    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.6448    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    3.3741   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    4.4649   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.3641    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.9903   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.5262   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -3.5816   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.5034    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.7783   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -3.0243   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  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
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 12  8  1  0
 18 14  1  0
 25 19  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 24 39  1  0
M  END


  Mrv1572004221606102D          

 26 28  0  0  0  0            999 V2000
   -0.9228   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166   -1.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -2.0456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603    0.8123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -0.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    1.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    2.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.0498    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17  7  1  0  0  0  0
 17  9  2  0  0  0  0
 18  6  2  0  0  0  0
 19  7  2  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21  5  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 25 13  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252466

> <DATABASE_NAME>
hmdb

> <SMILES>
OP(O)(=O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

> <INCHI_KEY>
GHJWNRRCRIGGIO-UHFFFAOYSA-N

> <FORMULA>
C13H13F2N6O4P

> <MOLECULAR_WEIGHT>
386.256

> <EXACT_MASS>
386.070396247

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.259547190995114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.3731960566764911

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.948382134179056

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8743281665578015

> <JCHEM_PKA_STRONGEST_BASIC>
2.5732018797895355

> <JCHEM_POLAR_SURFACE_AREA>
128.18

> <JCHEM_REFRACTIVITY>
108.07240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prodif

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252466
     RDKit          3D
Fosfluconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    0.6266    0.0562    3.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.9554    2.8778 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7356   -2.4732    3.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.8925    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.9434    1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.0165    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.4013    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.5115    0.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    3.3484   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    4.2426   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    3.9441   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    2.9280    0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    0.0306   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -0.9910   -0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.1467   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -2.2135   -2.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -2.7311   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.9696   -0.6563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3499   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.5203   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.1204   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.1635   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -1.5512   -2.3698 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.0306   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -1.6487   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.6241   -0.3886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -2.5985    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -0.2560    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    1.4313    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.6448    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    3.3741   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    4.4649   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.3641    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.9903   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.5262   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -3.5816   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.5034    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.7783   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -3.0243   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  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
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 12  8  1  0
 18 14  1  0
 25 19  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 24 39  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      -1.723  -2.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.953  -1.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.033  -1.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.381   0.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.183   2.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.151  -3.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.865  -1.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.263   1.604   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.263  -2.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.723   0.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.263   0.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.953   1.516   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      -4.033  -3.818   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -4.033   1.516   0.000  0.00  0.00           F+0
HETATM   16  N   UNK     0      -0.389  -3.163   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.727   2.080   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       1.627  -1.699   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.263   4.096   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       0.381  -0.794   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       1.357   2.850   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -0.746   3.826   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.826   3.826   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.286   5.366   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.286   2.286   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      -2.286   3.826   0.000  0.00  0.00           P+0
CONECT    1    2   10                                                       
CONECT    2    1   11                                                       
CONECT    3   10   12                                                       
CONECT    4   13   20                                                       
CONECT    5   13   21                                                       
CONECT    6   16   18                                                       
CONECT    7   17   19                                                       
CONECT    8   16   20                                                       
CONECT    9   17   21                                                       
CONECT   10    1    3   14                                                  
CONECT   11    2   12   13                                                  
CONECT   12    3   11   15                                                  
CONECT   13    4    5   11   25                                             
CONECT   14   10                                                            
CONECT   15   12                                                            
CONECT   16    6    8                                                       
CONECT   17    7    9                                                       
CONECT   18    6   20                                                       
CONECT   19    7   21                                                       
CONECT   20    4    8   18                                                  
CONECT   21    5    9   19                                                  
CONECT   22   26                                                            
CONECT   23   26                                                            
CONECT   24   26                                                            
CONECT   25   13   26                                                       
CONECT   26   22   23   24   25                                             
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252466
HETATM    1  O1  UNL     1       0.627   0.056   4.000  1.00  0.00           O  
HETATM    2  P1  UNL     1       0.893  -0.955   2.878  1.00  0.00           P  
HETATM    3  O2  UNL     1       0.736  -2.473   3.676  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.486  -0.893   2.367  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.237  -0.943   1.688  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.097   0.016   0.673  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.138   1.401   1.283  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.178   2.511   0.417  1.00  0.00           N  
HETATM    9  C3  UNL     1      -0.471   3.348  -0.359  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.367   4.243  -0.967  1.00  0.00           N  
HETATM   11  C4  UNL     1       1.596   3.944  -0.545  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.486   2.928   0.268  1.00  0.00           N  
HETATM   13  C5  UNL     1       1.108   0.031  -0.148  1.00  0.00           C  
HETATM   14  N4  UNL     1       1.593  -0.991  -0.961  1.00  0.00           N  
HETATM   15  C6  UNL     1       1.310  -1.147  -2.275  1.00  0.00           C  
HETATM   16  N5  UNL     1       1.981  -2.213  -2.733  1.00  0.00           N  
HETATM   17  C7  UNL     1       2.684  -2.731  -1.720  1.00  0.00           C  
HETATM   18  N6  UNL     1       2.430  -1.970  -0.656  1.00  0.00           N  
HETATM   19  C8  UNL     1      -1.313  -0.350  -0.138  1.00  0.00           C  
HETATM   20  C9  UNL     1      -2.338   0.520  -0.378  1.00  0.00           C  
HETATM   21  C10 UNL     1      -3.449   0.120  -1.137  1.00  0.00           C  
HETATM   22  C11 UNL     1      -3.502  -1.164  -1.639  1.00  0.00           C  
HETATM   23  F1  UNL     1      -4.566  -1.551  -2.370  1.00  0.00           F  
HETATM   24  C12 UNL     1      -2.446  -2.031  -1.376  1.00  0.00           C  
HETATM   25  C13 UNL     1      -1.347  -1.649  -0.630  1.00  0.00           C  
HETATM   26  F2  UNL     1      -0.452  -2.624  -0.389  1.00  0.00           F  
HETATM   27  H1  UNL     1      -0.241  -2.599   3.788  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.975  -0.256   2.949  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.570   1.431   2.133  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.125   1.645   1.722  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.544   3.374  -0.516  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.521   4.465  -0.835  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.007   0.364   0.488  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.966   0.990  -0.819  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.661  -0.526  -2.856  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.317  -3.582  -1.764  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.407   1.503   0.023  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.269   0.778  -1.346  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.546  -3.024  -1.796  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3   27
CONECT    4   28
CONECT    5    6
CONECT    6    7   13   19
CONECT    7    8   29   30
CONECT    8    9   12
CONECT    9   10   10   31
CONECT   10   11
CONECT   11   12   12   32
CONECT   13   14   33   34
CONECT   14   15   18
CONECT   15   16   16   35
CONECT   16   17
CONECT   17   18   18   36
CONECT   19   20   20   25
CONECT   20   21   37
CONECT   21   22   22   38
CONECT   22   23   24
CONECT   24   25   25   39
CONECT   25   26
END

HMDB0252466
     RDKit          3D
Fosfluconazole
 39 41  0  0  0  0  0  0  0  0999 V2000
    0.6266    0.0562    3.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.9554    2.8778 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7356   -2.4732    3.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.8925    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.9434    1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.0165    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.4013    1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    2.5115    0.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    3.3484   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    4.2426   -0.9668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    3.9441   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4858    2.9280    0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078    0.0306   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931   -0.9910   -0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -1.1467   -2.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811   -2.2135   -2.7326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -2.7311   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -1.9696   -0.6563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.3499   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.5203   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494    0.1204   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.1635   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5662   -1.5512   -2.3698 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -2.0306   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -1.6487   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.6241   -0.3886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -2.5985    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -0.2560    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    1.4313    2.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.6448    1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    3.3741   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    4.4649   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.3641    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657    0.9903   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.5262   -2.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -3.5816   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    1.5034    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688    0.7783   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -3.0243   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  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
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 12  8  1  0
 18 14  1  0
 25 19  1  0
  3 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 15 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 24 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Prodif	Kegg
[2-(2,4-Difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] dihydrogen phosphoric acid	Generator
Fosfluconazole	MeSH
{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}phosphonate	Generator

Chemical Formula

C₁₃H₁₃F₂N₆O₄P

Average Molecular Weight

386.256

Monoisotopic Molecular Weight

386.070396247

IUPAC Name

{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}phosphonic acid

Traditional Name

prodif

CAS Registry Number

Not Available

SMILES

OP(O)(=O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

InChI Identifier

InChI=1S/C13H13F2N6O4P/c14-10-1-2-11(12(15)3-10)13(25-26(22,23)24,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9H,4-5H2,(H2,22,23,24)

InChI Key

GHJWNRRCRIGGIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Fluorobenzenes

Alternative Parents

Substituents

Fluorobenzene
Monoalkyl phosphate
Aryl fluoride
Aryl halide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Azole
1,2,4-triazole
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organic oxide
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triazole antifungal drug (CHEBI:31634 )
conazole antifungal drug (CHEBI:31634 )
triazoles (CHEBI:31634 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.14	ALOGPS
logP	-1.4	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	0.87	ChemAxon
pKa (Strongest Basic)	2.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.07 m³·mol⁻¹	ChemAxon
Polarizability	31.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	170.264	30932474
DeepCCS	[M-H]-	167.906	30932474
DeepCCS	[M-2H]-	200.79	30932474
DeepCCS	[M+Na]+	176.332	30932474
AllCCS	[M+H]+	183.9	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	177.0	32859911
AllCCS	[M+Na-2H]-	176.6	32859911
AllCCS	[M+HCOO]-	176.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fosfluconazole	OP(O)(=O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	3559.8	Standard polar	33892256
Fosfluconazole	OP(O)(=O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	2380.7	Standard non polar	33892256
Fosfluconazole	OP(O)(=O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1	2837.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fosfluconazole,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F	2960.4	Semi standard non polar	33892256
Fosfluconazole,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F	2778.3	Standard non polar	33892256
Fosfluconazole,1TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F	4015.1	Standard polar	33892256
Fosfluconazole,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F)O[Si](C)(C)C	2976.8	Semi standard non polar	33892256
Fosfluconazole,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F)O[Si](C)(C)C	2756.8	Standard non polar	33892256
Fosfluconazole,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F)O[Si](C)(C)C	3559.6	Standard polar	33892256
Fosfluconazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F	3190.7	Semi standard non polar	33892256
Fosfluconazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F	2926.9	Standard non polar	33892256
Fosfluconazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F	4113.6	Standard polar	33892256
Fosfluconazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F)O[Si](C)(C)C(C)(C)C	3414.5	Semi standard non polar	33892256
Fosfluconazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F)O[Si](C)(C)C(C)(C)C	2976.4	Standard non polar	33892256
Fosfluconazole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F)O[Si](C)(C)C(C)(C)C	3717.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfluconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pc1-9174000000-87cd850c14416ceb63ec	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fosfluconazole 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 - Fosfluconazole 10V, Positive-QTOF	splash10-000i-1039000000-af96d6161eea5f41b572	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 20V, Positive-QTOF	splash10-000i-1098000000-92681fca92b197b51bd8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 40V, Positive-QTOF	splash10-002r-2490000000-d16096f48c3b41a260df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 10V, Negative-QTOF	splash10-00di-3092000000-ade220b801e2219a1a20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 20V, Negative-QTOF	splash10-004i-9104000000-bb43ef690b805e99ef33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 40V, Negative-QTOF	splash10-004i-9000000000-87b3ab93a83d14dd839b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 10V, Positive-QTOF	splash10-000i-0009000000-0267661b8d2e2e423ef7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 20V, Positive-QTOF	splash10-0079-1091000000-33f2a5dee8b160d90ddc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 40V, Positive-QTOF	splash10-00di-9010000000-68be30d1e6de42300909	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 10V, Negative-QTOF	splash10-000i-0009000000-e6fc1dae7a40fe8a2d5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 20V, Negative-QTOF	splash10-004i-9002000000-2135e49b14481a90bbc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fosfluconazole 40V, Negative-QTOF	splash10-004i-9000000000-6328cf9b152696325755	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

185843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fosfluconazole

METLIN ID

Not Available

PubChem Compound

214356

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 Fosfluconazole (HMDB0252466)

MOL for HMDB0252466 (Fosfluconazole)

3D MOL for HMDB0252466 (Fosfluconazole)

3D SDF for HMDB0252466 (Fosfluconazole)

3D-SDF for HMDB0252466 (Fosfluconazole)

PDB for HMDB0252466 (Fosfluconazole)

3D PDB for HMDB0252466 (Fosfluconazole)

SMILES for HMDB0252466 (Fosfluconazole)

INCHI for HMDB0252466 (Fosfluconazole)

Structure for HMDB0252466 (Fosfluconazole)

3D Structure for HMDB0252466 (Fosfluconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra