Hmdb loader

Showing metabocard for 1,10-dihydro-1,10-dihydroxyfluoren-9-one (HMDB0304006)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:22:08 UTC
Update Date2021-09-24 06:22:08 UTC
HMDB IDHMDB0304006
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,10-dihydro-1,10-dihydroxyfluoren-9-one
Description1,10-dihydro-1,10-dihydroxyfluoren-9-one, also known as ddf or 1,10-dhfo, is a member of the class of 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. 1,10-dihydro-1,10-dihydroxyfluoren-9-one is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1,10-dihydro-1,10-dihydroxyfluoren-9-one can be found in a number of food items such as lichee, allium (onion), garden onion, and carrot, which makes 1,10-dihydro-1,10-dihydroxyfluoren-9-one a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)


  Mrv1533005141521352D          

 16 18  0  0  0  0            999 V2000
    3.7054   -0.2006    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
    3.4084    1.1971    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
    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
    0.2046    1.9817    0.0000 O   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
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 13  1  0  0  0  0
 12 15  1  0  0  0  0
  6 12  1  0  0  0  0
  5 16  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

HMDB0304006
     RDKit          3D
1,10-dihydro-1,10-dihydroxyfluoren-9-one
 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.1208   -2.7233   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.5675   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.8630   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.3204   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.4208   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.9335   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.4224   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.5162   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.7130   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.7089   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.5950   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.4499   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.7487    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -1.2883    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.5238    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -0.3847    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -2.3956   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.7545   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    1.6628   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    2.4783   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    2.6286   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    2.4596   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    0.4435   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -1.4925   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.2617    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -0.2671    2.1998 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  8  3  1  0
 15  9  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 16 26  1  0
M  END
Download

3D SDF for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)


  Mrv1533005141521352D          

 16 18  0  0  0  0            999 V2000
    3.7054   -0.2006    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
    3.4084    1.1971    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
    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
    0.2046    1.9817    0.0000 O   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
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 13  1  0  0  0  0
 12 15  1  0  0  0  0
  6 12  1  0  0  0  0
  5 16  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304006

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C=CC=C2C3=CC=CC=C3C(=O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H

> <INCHI_KEY>
CZWUUOGKBHOBEC-UHFFFAOYSA-N

> <FORMULA>
C13H10O3

> <MOLECULAR_WEIGHT>
214.22

> <EXACT_MASS>
214.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.288564802875406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,9a-dihydroxy-9,9a-dihydro-1H-fluoren-9-one

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.7967837306666663

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.143308177949375

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.313973893991198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5208813307827835

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.8227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,9a-dihydroxy-1H-fluoren-9-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

HMDB0304006
     RDKit          3D
1,10-dihydro-1,10-dihydroxyfluoren-9-one
 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.1208   -2.7233   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.5675   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.8630   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -1.3204   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -0.4208   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.9335   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650    1.4224   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.5162   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.7130   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    1.7089   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.5950   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    0.4499   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.7487    0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331   -1.2883    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8627   -0.5238    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -0.3847    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -2.3956   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693   -0.7545   -0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761    1.6628   -0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483    2.4783   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    2.6286   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    2.4596   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1477    0.4435   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -1.4925   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -2.2617    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4188   -0.2671    2.1998 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15  2  1  0
  8  3  1  0
 15  9  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 16 26  1  0
M  END
Download

PDB for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.393   1.090   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       4.856   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.610   4.360   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.044   3.421   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15    6                                             
CONECT   13   12   14    4                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16    5    1                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
Download

3D PDB for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

COMPND    HMDB0304006
HETATM    1  O1  UNL     1      -0.121  -2.723  -0.534  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.087  -1.567  -0.182  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.363  -0.863  -0.168  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.685  -1.320  -0.110  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.729  -0.421  -0.114  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.460   0.933  -0.175  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.165   1.422  -0.233  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.135   0.516  -0.229  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.331   0.713  -0.287  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.065   1.709  -0.630  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.510   1.595  -0.601  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.038   0.450  -0.237  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.274  -0.749   0.139  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.933  -1.288   1.269  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.863  -0.524   0.335  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.563  -0.385   1.725  1.00  0.00           O  
HETATM   17  H1  UNL     1       2.876  -2.396  -0.063  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.769  -0.755  -0.069  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.276   1.663  -0.178  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.948   2.478  -0.282  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.574   2.629  -0.939  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.139   2.460  -0.880  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.148   0.444  -0.230  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.448  -1.492  -0.694  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.066  -2.262   1.167  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.419  -0.267   2.200  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   15   24
CONECT   14   25
CONECT   15   16
CONECT   16   26
END
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SMILES for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

OC1C=CC=C2C3=CC=CC=C3C(=O)C12O
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INCHI for HMDB0304006 (1,10-dihydro-1,10-dihydroxyfluoren-9-one)

InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DDFMetaCyc
Chemical FormulaC13H10O3
Average Molecular Weight214.22
Monoisotopic Molecular Weight214.062994182
IUPAC Name1,9a-dihydroxy-9,9a-dihydro-1H-fluoren-9-one
Traditional Name1,9a-dihydroxy-1H-fluoren-9-one
CAS Registry NumberNot Available
SMILES
OC1C=CC=C2C3=CC=CC=C3C(=O)C12O
InChI Identifier
InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H
InChI KeyCZWUUOGKBHOBEC-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
  • Indanone
  • Indane
  • Aryl alkyl ketone
  • Aryl ketone
  • Tertiary alcohol
  • Secondary alcohol
  • Ketone
  • 1,2-diol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
PropertyValueSource
logP1.44ALOGPS
logP0.8ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.82 m³·mol⁻¹ChemAxon
Polarizability21.29 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+148.04532859911
AllCCS[M+H-H2O]+143.88432859911
AllCCS[M+Na]+153.03532859911
AllCCS[M+NH4]+151.91932859911
AllCCS[M-H]-148.15232859911
AllCCS[M+Na-2H]-147.79732859911
AllCCS[M+HCOO]-147.50532859911
DeepCCS[M-2H]-178.56630932474
DeepCCS[M+Na]+153.40430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 10V, Positive-QTOFsplash10-014i-0090000000-be90d44e776a1b9d69692019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 20V, Positive-QTOFsplash10-014r-2960000000-93fc7129796cfd1bb68a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 40V, Positive-QTOFsplash10-0kbs-9200000000-e957f41f52833e4001c92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 10V, Negative-QTOFsplash10-03di-0090000000-e3d0aac80282d78a62302019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 20V, Negative-QTOFsplash10-03di-0290000000-b63b21ac1bfc6dbc4f992019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 40V, Negative-QTOFsplash10-08gr-5920000000-8320bc800b410717220e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 10V, Positive-QTOFsplash10-014i-0090000000-669e50563e8bb2d046e62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 20V, Positive-QTOFsplash10-014r-0590000000-811bc855259d6f4a6ffc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 40V, Positive-QTOFsplash10-000i-2900000000-2284cc087afde38b8de52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 10V, Negative-QTOFsplash10-03di-0290000000-657474671c920a8215e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 20V, Negative-QTOFsplash10-03dr-0890000000-96ae41bffa076ff791a42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-dihydro-1,10-dihydroxyfluoren-9-one 40V, Negative-QTOFsplash10-000i-0910000000-7e126a60632bbd73afa92021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030183
KNApSAcK IDNot Available
Chemspider ID28565373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25202226
PDB IDNot Available
ChEBI IDNot Available
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 ReferencesNot Available