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Showing metabocard for Anthracen-9-ol (HMDB0248459)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:47:18 UTC
Update Date2022-11-23 21:46:38 UTC
HMDB IDHMDB0248459
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnthracen-9-ol
Descriptionanthracen-9-ol, also known as 9-anthranol or anthraforte, belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review a small amount of articles have been published on anthracen-9-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anthracen-9-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anthracen-9-ol 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 HMDB0248459 (Anthracen-9-ol)

  Mrv0541 05041400022D          

 15 17  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248459 (Anthracen-9-ol)

HMDB0248459
     RDKit          3D
anthracen-9-ol
 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1348    2.5104   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    1.2198   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.5558   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.1959   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    0.4909   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.8181    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.4579    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.7701    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -1.4014    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -0.7849    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -1.4677    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.8167    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    0.4941    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.1685   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.5155   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    3.0800   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    2.2126   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    0.9863   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -1.3585    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -2.4788    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -2.4259    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -2.4937    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -1.3327    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.9925   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    2.1841   -0.5960 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0248459 (Anthracen-9-ol)

  Mrv0541 05041400022D          

 15 17  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248459

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2C=CC=CC2=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H

> <INCHI_KEY>
AUKRYONWZHRJRE-UHFFFAOYSA-N

> <FORMULA>
C14H10O

> <MOLECULAR_WEIGHT>
194.2286

> <EXACT_MASS>
194.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.44478878012937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracen-9-ol

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.6486340076666663

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199184370845256

> <JCHEM_PKA_STRONGEST_BASIC>
-5.712487609670302

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
60.93930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthranol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248459 (Anthracen-9-ol)

HMDB0248459
     RDKit          3D
anthracen-9-ol
 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1348    2.5104   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    1.2198   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.5558   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.1959   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    0.4909   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.8181    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.4579    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.7701    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -1.4014    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -0.7849    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -1.4677    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.8167    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    0.4941    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.1685   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.5155   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    3.0800   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    2.2126   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544    0.9863   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211   -1.3585    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -2.4788    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -2.4259    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -2.4937    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -1.3327    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.9925   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    2.1841   -0.5960 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  2  1  0
  8  3  1  0
 15 10  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0248459 (Anthracen-9-ol)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   13                                                       
CONECT    9   10   11                                                       
CONECT   10    5    9   12                                                  
CONECT   11    6    9   13                                                  
CONECT   12    7   10   14                                                  
CONECT   13    8   11   14                                                  
CONECT   14   12   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0248459 (Anthracen-9-ol)

COMPND    HMDB0248459
HETATM    1  O1  UNL     1      -0.135   2.510  -0.812  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.028   1.220  -0.396  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.180   0.556  -0.238  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.353   1.196  -0.503  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.535   0.491  -0.330  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.574  -0.818   0.095  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.398  -1.458   0.360  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.199  -0.770   0.194  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.005  -1.401   0.457  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.224  -0.785   0.315  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.414  -1.468   0.594  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.615  -0.817   0.440  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.589   0.494   0.011  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.422   1.169  -0.265  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.207   0.515  -0.110  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.642   3.080  -1.035  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.338   2.213  -0.833  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.454   0.986  -0.535  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.521  -1.359   0.226  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.319  -2.479   0.697  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.012  -2.426   0.790  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.355  -2.494   0.926  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.548  -1.333   0.653  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.564   0.992  -0.105  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.417   2.184  -0.596  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3    3   15
CONECT    3    4    8
CONECT    4    5    5   17
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9    9
CONECT    9   10   21
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
END
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SMILES for HMDB0248459 (Anthracen-9-ol)

OC1=C2C=CC=CC2=CC2=CC=CC=C12
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INCHI for HMDB0248459 (Anthracen-9-ol)

InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC14H10O
Average Molecular Weight194.2286
Monoisotopic Molecular Weight194.073164942
IUPAC Nameanthracen-9-ol
Traditional Nameanthranol
CAS Registry NumberNot Available
SMILES
OC1=C2C=CC=CC2=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H
InChI KeyAUKRYONWZHRJRE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • 1-naphthol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID10278
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnthrol
METLIN IDNot Available
PubChem Compound10731
PDB IDNot Available
ChEBI ID40753
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 ]