Hmdb loader

Showing metabocard for 3-Hydroxyfluorene (HMDB0059802)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-03-04 20:34:11 UTC
Update Date2023-02-21 17:29:25 UTC
HMDB IDHMDB0059802
Secondary Accession Numbers
  • HMDB59802
Metabolite Identification
Common Name3-Hydroxyfluorene
Description3-Hydroxyfluorene 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. 3-Hydroxyfluorene is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Hydroxyfluorene is a potentially toxic compound. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
Structure
Data?1677000565
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059802 (3-Hydroxyfluorene)


  Mrv0541 03041314022D          

 14 16  0  0  0  0            999 V2000
    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
    3.4084    1.1971    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
    0.4595    1.1971    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
    1.9339    1.5105    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
    2.6014    1.0256    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
    0.1624   -0.2006    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
   -0.3896   -0.8137    0.0000 O   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
  6  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059802 (3-Hydroxyfluorene)

HMDB0059802
     RDKit          3D
3-Hydroxyfluorene
 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.8204   -1.9623   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -1.0106   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.2248    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.1530    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    0.8882    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.3391   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.2790   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -0.3580   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -1.3330   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -1.0769   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.1410    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.1108    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    0.8539    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    1.7104    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -2.0233   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.4454    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.1182    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -2.2403   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.2871   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -1.8250   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3412    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    2.0707    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.5853   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.0918    1.6918 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7  2  1  0
 13  8  1  0
 14  5  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0059802 (3-Hydroxyfluorene)


  Mrv0541 03041314022D          

 14 16  0  0  0  0            999 V2000
    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
    3.4084    1.1971    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
    0.4595    1.1971    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
    1.9339    1.5105    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
    2.6014    1.0256    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
    0.1624   -0.2006    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
   -0.3896   -0.8137    0.0000 O   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
  6  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059802

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(CC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2

> <INCHI_KEY>
PVUBSZGNXLNTLX-UHFFFAOYSA-N

> <FORMULA>
C13H10O

> <MOLECULAR_WEIGHT>
182.2179

> <EXACT_MASS>
182.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.383760637333054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9H-fluoren-3-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.4354540673333336

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.971976132634506

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.975501627132134

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4698149504850955

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
56.8543

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9H-fluoren-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059802 (3-Hydroxyfluorene)

HMDB0059802
     RDKit          3D
3-Hydroxyfluorene
 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.8204   -1.9623   -0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -1.0106   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.2248    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.1530    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690    0.8882    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.3391   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.2790   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -0.3580   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -1.3330   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -1.0769   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    0.1410    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.1108    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    0.8539    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    1.7104    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -2.0233   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.4454    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.1182    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448   -2.2403   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.2871   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -1.8250   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.3412    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    2.0707    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.5853   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    2.0918    1.6918 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7  2  1  0
 13  8  1  0
 14  5  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  7 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0059802 (3-Hydroxyfluorene)

HEADER    PROTEIN                                 04-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-13         0                                  
HETATM    1  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   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       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.727  -1.519   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   12                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    9   10                                                       
CONECT    8   11   13                                                       
CONECT    9    3    7   12                                                  
CONECT   10    5    7   13                                                  
CONECT   11    6    8   14                                                  
CONECT   12    4    9   13                                                  
CONECT   13    8   10   12                                                  
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0059802 (3-Hydroxyfluorene)

COMPND    HMDB0059802
HETATM    1  O1  UNL     1      -3.820  -1.962  -0.661  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.867  -1.011  -0.322  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.301   0.225   0.113  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.347   1.153   0.443  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.969   0.888   0.354  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.542  -0.339  -0.078  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.518  -1.279  -0.413  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.911  -0.358  -0.080  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.840  -1.333  -0.422  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.192  -1.077  -0.327  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.669   0.141   0.104  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.758   1.111   0.444  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.375   0.854   0.349  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.217   1.710   0.648  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.169  -2.023  -1.606  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.365   0.445   0.187  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.682   2.118   0.783  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.145  -2.240  -0.751  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.451  -2.287  -0.760  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.926  -1.825  -0.589  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.742   0.341   0.178  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.126   2.071   0.784  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.295   2.585  -0.069  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.223   2.092   1.692  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3    3    7
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   14
CONECT    6    7    7    8
CONECT    7   18
CONECT    8    9    9   13
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14
CONECT   14   23   24
END
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SMILES for HMDB0059802 (3-Hydroxyfluorene)

OC1=CC2=C(CC3=CC=CC=C23)C=C1
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INCHI for HMDB0059802 (3-Hydroxyfluorene)

InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H10O
Average Molecular Weight182.2179
Monoisotopic Molecular Weight182.073164942
IUPAC Name9H-fluoren-3-ol
Traditional Name9H-fluoren-3-ol
CAS Registry NumberNot Available
SMILES
OC1=CC2=C(CC3=CC=CC=C23)C=C1
InChI Identifier
InChI=1S/C13H10O/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8,14H,7H2
InChI KeyPVUBSZGNXLNTLX-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial application
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
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP3.45ALOGPS
logP3.44ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.85 m³·mol⁻¹ChemAxon
Polarizability20.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.70331661259
DarkChem[M-H]-137.69331661259
DeepCCS[M-2H]-174.77830932474
DeepCCS[M+Na]+149.23730932474
AllCCS[M+H]+138.732859911
AllCCS[M+H-H2O]+134.332859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-140.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.33 minutes32390414
Predicted by Siyang on May 30, 202213.7247 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.17 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1938.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid461.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid186.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid279.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid517.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid604.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)169.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1213.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid539.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1246.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid393.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate434.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA164.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water29.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-HydroxyfluoreneOC1=CC2=C(CC3=CC=CC=C23)C=C12988.7Standard polar33892256
3-HydroxyfluoreneOC1=CC2=C(CC3=CC=CC=C23)C=C11782.0Standard non polar33892256
3-HydroxyfluoreneOC1=CC2=C(CC3=CC=CC=C23)C=C11909.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxyfluorene,1TMS,isomer #1C[Si](C)(C)OC1=CC=C2CC3=CC=CC=C3C2=C11933.5Semi standard non polar33892256
3-Hydroxyfluorene,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C2CC3=CC=CC=C3C2=C12212.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyfluorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fsi-0900000000-9caae5682e24943b66ee2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyfluorene GC-MS (1 TMS) - 70eV, Positivesplash10-00ei-7890000000-dc2ed181915a9d0ff82a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxyfluorene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 30V, Negative-QTOFsplash10-001i-0900000000-643c25727ea4887f5a632021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 15V, Negative-QTOFsplash10-001i-0900000000-c9ab4170c09bda10bbdb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 45V, Negative-QTOFsplash10-001i-0900000000-28a364b70bba6b0741772021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 60V, Negative-QTOFsplash10-001i-0900000000-aaffac8315f9aa99e80b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 75V, Negative-QTOFsplash10-001i-0900000000-db7959a846d86cfc7db22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxyfluorene 90V, Negative-QTOFsplash10-001i-0900000000-5839cc700ec5f290928d2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Positive-QTOFsplash10-001i-0900000000-e20c562d631abed3cdcf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Positive-QTOFsplash10-001i-0900000000-89891ebbb25c03befa7f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Positive-QTOFsplash10-0gb9-0900000000-f30b1e4f202f55e383422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Negative-QTOFsplash10-001i-0900000000-3569ac1b7a6ca6edaf812016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Negative-QTOFsplash10-001i-0900000000-07bee55e148c597814c32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Negative-QTOFsplash10-001i-0900000000-04fd984cfa41093aa9cf2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Negative-QTOFsplash10-001i-0900000000-2aea314e447f6c21a0a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Negative-QTOFsplash10-001i-0900000000-2aea314e447f6c21a0a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Negative-QTOFsplash10-0fai-0900000000-5171fb2408ab959e16a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 10V, Positive-QTOFsplash10-001i-0900000000-052cd8aa2cc34939880f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 20V, Positive-QTOFsplash10-001i-0900000000-052cd8aa2cc34939880f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxyfluorene 40V, Positive-QTOFsplash10-001i-0900000000-f37925c99935a62fa3cc2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.000078 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0000757 (0.000067-0.0000881) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal
    • National Health a...
 details
UrineDetected and Quantified0.0000745 (0.0000651-0.0000862) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal
    • National Health a...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFluorenol
METLIN IDNot Available
PubChem Compound96088
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029795
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available