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Showing metabocard for Fluorene (HMDB0252355)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:14:21 UTC
Update Date2021-09-26 23:04:52 UTC
HMDB IDHMDB0252355
Secondary Accession NumbersNone
Metabolite Identification
Common NameFluorene
Description This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluorene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluorene 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252355 (Fluorene)

  Mrv0541 02241204302D          

 13 15  0  0  0  0            999 V2000
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252355 (Fluorene)

HMDB0252355
     RDKit          3D
Fluorene
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.4483   -0.0167   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.2707   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.5362   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.4935   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.7792    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.0609    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.6812    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -0.8103    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -1.1748    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -0.2000    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.1162   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    1.4603   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.5030   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -0.1820   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    2.1110   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.5338   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -2.0514    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -2.3966   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.3009    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.2156    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.5068    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    1.8671   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    2.4846   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  1  1  0
 13  8  1  0
 13  4  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0252355 (Fluorene)

  Mrv0541 02241204302D          

 13 15  0  0  0  0            999 V2000
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252355

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C2=CC=CC=C2C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2

> <INCHI_KEY>
NIHNNTQXNPWCJQ-UHFFFAOYSA-N

> <FORMULA>
C13H10

> <MOLECULAR_WEIGHT>
166.2185

> <EXACT_MASS>
166.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.364077262611023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluorene

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
3.7390193889999996

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78972655962262

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.87340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0252355 (Fluorene)

HMDB0252355
     RDKit          3D
Fluorene
 23 25  0  0  0  0  0  0  0  0999 V2000
   -3.4483   -0.0167   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    1.2707   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.5362   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.4935   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -0.7792    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.0609    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -1.6812    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -0.8103    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -1.1748    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688   -0.2000    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    1.1162   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    1.4603   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.5030   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -0.1820   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    2.1110   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    2.5338   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -2.0514    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206   -2.3966   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757   -2.3009    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.2156    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -0.5068    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    1.8671   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    2.4846   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6  1  1  0
 13  8  1  0
 13  4  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0252355 (Fluorene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    1    8                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0252355 (Fluorene)

COMPND    HMDB0252355
HETATM    1  C1  UNL     1      -3.448  -0.017  -0.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.976   1.271  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.636   1.536  -0.202  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.713   0.493  -0.065  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.211  -0.779   0.076  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.564  -1.061   0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.050  -1.681   0.200  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.137  -0.810   0.117  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.478  -1.175   0.181  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.469  -0.200   0.082  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.054   1.116  -0.078  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.728   1.460  -0.140  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.744   0.503  -0.043  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.537  -0.182  -0.047  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.677   2.111  -0.302  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.225   2.534  -0.312  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.979  -2.051   0.197  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.021  -2.397  -0.652  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.076  -2.301   1.119  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.748  -2.216   0.307  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.484  -0.507   0.134  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.821   1.867  -0.154  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.449   2.485  -0.264  1.00  0.00           H  
CONECT    1    2    2    6   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   13
CONECT    5    6    6    7
CONECT    6   17
CONECT    7    8   18   19
CONECT    8    9    9   13
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
END
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SMILES for HMDB0252355 (Fluorene)

C1C2=CC=CC=C2C2=CC=CC=C12
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INCHI for HMDB0252355 (Fluorene)

InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,2'-MethylenebiphenylChEBI
DiphenylenemethaneChEBI
FluorenChEBI
O-BiphenylenemethaneChEBI
9H-FluoreneMeSH
Chemical FormulaC13H10
Average Molecular Weight166.2185
Monoisotopic Molecular Weight166.07825032
IUPAC Name9H-fluorene
Traditional Namefluorene
CAS Registry NumberNot Available
SMILES
C1C2=CC=CC=C2C2=CC=CC=C12
InChI Identifier
InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
InChI KeyNIHNNTQXNPWCJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007671
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07715
BioCyc IDFLUORENE
BiGG IDNot Available
Wikipedia LinkFluorene
METLIN IDNot Available
PubChem Compound6853
PDB IDNot Available
ChEBI ID28266
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]