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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:50 UTC

Update Date

2021-09-26 23:04:38 UTC

HMDB ID

HMDB0252214

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenozan 50F

Description

Fenozan 50F 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 very few articles have been published on Fenozan 50F. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenozan 50f is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenozan 50F 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

  Mrv1652309112112042D          

 27 31  0  0  0  0            999 V2000
    3.4365    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    3.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    5.1309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    0.3973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0252214
     RDKit          3D
Fenozan 50F
 47 51  0  0  0  0  0  0  0  0999 V2000
    7.1694   -2.6165    0.9124 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -2.1947    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -2.9086   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -2.4556   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.2297    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.6963    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2967   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.5226   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -1.3907   -0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.8652    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.2199   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -0.9112   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -1.4648    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0305    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.0134    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    0.1901    1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.5771    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.9030   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.6458    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    3.9075    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    4.4134   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    5.6485   -1.5149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    3.6761   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.4284   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    0.5869    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.4744    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -0.9675    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774   -3.8815   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -3.0149   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.2743   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -0.1459   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.2959   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.8322   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -0.2615   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -1.7464   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -2.2484    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.6179    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.8259    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.3315    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    2.3173    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    4.5086    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    4.0732   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.8397   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    1.3806   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.8407    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    0.4968    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.3905    1.7532 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25  6  1  0
 17  8  1  0
 24 18  1  0
 14 10  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

  Mrv1652309112112042D          

 27 31  0  0  0  0            999 V2000
    3.4365    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    2.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425    3.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    4.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    5.1309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    0.3973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252214

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C1=CC2OC3(CCCC3)OOC2(C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F2O3/c23-18-7-3-15(4-8-18)16-13-20-22(14-16,17-5-9-19(24)10-6-17)27-26-21(25-20)11-1-2-12-21/h3-10,13,20H,1-2,11-12,14H2

> <INCHI_KEY>
XOTXRFZXHHSRTQ-UHFFFAOYSA-N

> <FORMULA>
C22H20F2O3

> <MOLECULAR_WEIGHT>
370.396

> <EXACT_MASS>
370.13805083

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.561393444665384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7a-bis(4-fluorophenyl)-7,7a-dihydro-4aH-spiro[cyclopenta[e][1,2,4]trioxine-3,1'-cyclopentane]

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.701365840999999

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.321416078695126

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
96.73430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7a-bis(4-fluorophenyl)-4a,7-dihydrospiro[cyclopenta[e][1,2,4]trioxine-3,1'-cyclopentane]

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252214
     RDKit          3D
Fenozan 50F
 47 51  0  0  0  0  0  0  0  0999 V2000
    7.1694   -2.6165    0.9124 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -2.1947    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -2.9086   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -2.4556   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.2297    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.6963    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2967   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.5226   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -1.3907   -0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.8652    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.2199   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -0.9112   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -1.4648    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0305    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.0134    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    0.1901    1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.5771    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.9030   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.6458    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    3.9075    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    4.4134   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    5.6485   -1.5149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    3.6761   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.4284   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    0.5869    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.4744    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -0.9675    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774   -3.8815   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -3.0149   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.2743   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -0.1459   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.2959   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.8322   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -0.2615   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -1.7464   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -2.2484    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.6179    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.8259    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.3315    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    2.3173    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    4.5086    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    4.0732   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.8397   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    1.3806   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.8407    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    0.4968    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.3905    1.7532 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25  6  1  0
 17  8  1  0
 24 18  1  0
 14 10  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.415   3.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.051   1.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.515   1.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.930   3.152   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.104   4.149   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.867   2.038   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.371   2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.099   1.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.120   2.474   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.602   3.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.937   3.880   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.001   4.994   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.497   4.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.352   5.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.174   5.510   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.759   6.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.818   8.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.708   7.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.293   6.523   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      -1.404   9.578   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0      -2.598   2.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.962   0.545   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.440   0.112   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.554   1.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.190   2.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.712   3.104   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -7.031   0.742   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   13                                             
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7   12   14                                             
CONECT   12   11   13                                                       
CONECT   13   12    4                                                       
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21    9   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0252214
HETATM    1  F1  UNL     1       7.169  -2.616   0.912  1.00  0.00           F  
HETATM    2  C1  UNL     1       5.909  -2.195   0.665  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.998  -2.909  -0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.731  -2.456  -0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.357  -1.230   0.223  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.019  -0.696   0.011  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.072  -1.297  -0.651  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.195  -0.523  -0.710  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.204  -1.391  -0.385  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.252  -0.865   0.341  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.209  -0.220  -0.629  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.546  -0.911  -0.480  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.453  -1.465   0.943  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.055  -2.030   0.900  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.874   0.013   1.337  1.00  0.00           O  
HETATM   16  O3  UNL     1      -0.588   0.190   1.462  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.036   0.577   0.285  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.391   1.903  -0.184  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.278   2.646   0.551  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.682   3.908   0.107  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.189   4.413  -1.077  1.00  0.00           C  
HETATM   22  F2  UNL     1      -1.582   5.648  -1.515  1.00  0.00           F  
HETATM   23  C18 UNL     1      -0.301   3.676  -1.817  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.084   2.428  -1.356  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.529   0.587   0.498  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.259  -0.474   0.963  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.519  -0.967   1.171  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.277  -3.882  -0.469  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.993  -3.015  -0.861  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.138  -2.274  -1.144  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.275  -0.146  -1.754  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.894  -0.296  -1.669  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.364   0.832  -0.294  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.412  -0.262  -0.573  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.654  -1.746  -1.202  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.211  -2.248   1.111  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.515  -0.618   1.627  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.020  -2.826   0.156  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.693  -2.332   1.903  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.707   2.317   1.491  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.376   4.509   0.663  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.081   4.073  -2.736  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.782   1.840  -1.929  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.947   1.381  -0.188  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.821   0.841   1.535  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.945   0.497   1.361  1.00  0.00           H  
HETATM   47  H20 UNL     1       6.252  -0.391   1.753  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   27
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   26
CONECT    6    7    7   25
CONECT    7    8   30
CONECT    8    9   17   31
CONECT    9   10
CONECT   10   11   14   15
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   38   39
CONECT   15   16
CONECT   16   17
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   23
CONECT   23   24   24   42
CONECT   24   43
CONECT   25   44   45
CONECT   26   27   27   46
CONECT   27   47
END

HMDB0252214
     RDKit          3D
Fenozan 50F
 47 51  0  0  0  0  0  0  0  0999 V2000
    7.1694   -2.6165    0.9124 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -2.1947    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976   -2.9086   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313   -2.4556   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.2297    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.6963    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.2967   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.5226   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -1.3907   -0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.8652    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -0.2199   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -0.9112   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -1.4648    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0305    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8736    0.0134    1.3368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    0.1901    1.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    0.5771    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.9030   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781    2.6458    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    3.9075    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    4.4134   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    5.6485   -1.5149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    3.6761   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.4284   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    0.5869    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.4744    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -0.9675    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774   -3.8815   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -3.0149   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -2.2743   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -0.1459   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.2959   -1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    0.8322   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118   -0.2615   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6542   -1.7464   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -2.2484    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151   -0.6179    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -2.8259    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -2.3315    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    2.3173    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    4.5086    0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    4.0732   -2.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    1.8397   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    1.3806   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    0.8407    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    0.4968    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.3905    1.7532 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 25  6  1  0
 17  8  1  0
 24 18  1  0
 14 10  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀F₂O₃

Average Molecular Weight

370.396

Monoisotopic Molecular Weight

370.13805083

IUPAC Name

6,7a-bis(4-fluorophenyl)-7,7a-dihydro-4aH-spiro[cyclopenta[e][1,2,4]trioxine-3,1'-cyclopentane]

Traditional Name

6,7a-bis(4-fluorophenyl)-4a,7-dihydrospiro[cyclopenta[e][1,2,4]trioxine-3,1'-cyclopentane]

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C1=CC2OC3(CCCC3)OOC2(C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C22H20F2O3/c23-18-7-3-15(4-8-18)16-13-20-22(14-16,17-5-9-19(24)10-6-17)27-26-21(25-20)11-1-2-12-21/h3-10,13,20H,1-2,11-12,14H2

InChI Key

XOTXRFZXHHSRTQ-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
1,2,4-trioxane
Aryl halide
Aryl fluoride
Dialkyl peroxide
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.56	ALOGPS
logP	5.7	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.73 m³·mol⁻¹	ChemAxon
Polarizability	37.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.355	30932474
DeepCCS	[M-H]-	187.997	30932474
DeepCCS	[M-2H]-	222.203	30932474
DeepCCS	[M+Na]+	197.556	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.4	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenozan 50F	FC1=CC=C(C=C1)C1=CC2OC3(CCCC3)OOC2(C1)C1=CC=C(F)C=C1	3997.3	Standard polar	33892256
Fenozan 50F	FC1=CC=C(C=C1)C1=CC2OC3(CCCC3)OOC2(C1)C1=CC=C(F)C=C1	2691.5	Standard non polar	33892256
Fenozan 50F	FC1=CC=C(C=C1)C1=CC2OC3(CCCC3)OOC2(C1)C1=CC=C(F)C=C1	2691.1	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 - Fenozan 50F GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8091000000-f57062d9dba79b18e0aa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenozan 50F 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 - Fenozan 50F 10V, Positive-QTOF	splash10-00di-0009000000-d4751f16f039fd830782	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenozan 50F 20V, Positive-QTOF	splash10-00di-0019000000-63f2d416413838cb9032	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenozan 50F 40V, Positive-QTOF	splash10-014i-2229000000-2e9ae37107332352ab30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenozan 50F 10V, Negative-QTOF	splash10-014i-0009000000-23d5eda0e0298a6641ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenozan 50F 20V, Negative-QTOF	splash10-014i-0029000000-c0f6003d1279133c4ada	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenozan 50F 40V, Negative-QTOF	splash10-0gb9-2269000000-768d726048239db9a6bb	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64882379

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15202292

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 Fenozan 50F (HMDB0252214)

MOL for HMDB0252214 (Fenozan 50F)

3D MOL for HMDB0252214 (Fenozan 50F)

3D SDF for HMDB0252214 (Fenozan 50F)

3D-SDF for HMDB0252214 (Fenozan 50F)

PDB for HMDB0252214 (Fenozan 50F)

3D PDB for HMDB0252214 (Fenozan 50F)

SMILES for HMDB0252214 (Fenozan 50F)

INCHI for HMDB0252214 (Fenozan 50F)

Structure for HMDB0252214 (Fenozan 50F)

3D Structure for HMDB0252214 (Fenozan 50F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra