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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 19:03:00 UTC

Update Date

2021-09-23 19:03:01 UTC

HMDB ID

HMDB0302602

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxymethylanthraquinone

Description

2-hydroxymethylanthraquinone, also known as anthraquinone-2-methanol or hmaq-one, is a member of the class of compounds known as anthraquinones. Anthraquinones are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 2-hydroxymethylanthraquinone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxymethylanthraquinone can be found in turmeric, which makes 2-hydroxymethylanthraquinone a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0302602
     RDKit          3D
2-Hydroxymethylanthraquinone
 28 30  0  0  0  0  0  0  0  0999 V2000
    1.3560   -2.6669    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.4330    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.4872    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.9308    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.0397    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3160    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.7822    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.8600    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.3480    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    2.5793    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.3882    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.8094    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.0642   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    0.3910   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.6595   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -1.4148   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.8586   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.9565    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -2.0095    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.3698    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    2.0451    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    2.8497    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    1.8737    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0245    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.0411   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754   -0.3382   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -2.1618   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -2.9175   -0.0187 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
  8  3  1  0
 18 11  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 12 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END


  Mrv1533004191518582D          

 18 20  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -1.6500    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    2.1434   -2.8875    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302602

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2

> <INCHI_KEY>
JYKHAJGLEVKEAA-UHFFFAOYSA-N

> <FORMULA>
C15H10O3

> <MOLECULAR_WEIGHT>
238.242

> <EXACT_MASS>
238.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.766460286950448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.151356307333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.723290997379209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9198325177463333

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
67.96690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)anthraquinone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302602
     RDKit          3D
2-Hydroxymethylanthraquinone
 28 30  0  0  0  0  0  0  0  0999 V2000
    1.3560   -2.6669    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.4330    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.4872    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.9308    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.0397    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3160    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.7822    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.8600    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.3480    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    2.5793    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.3882    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.8094    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.0642   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    0.3910   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.6595   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -1.4148   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.8586   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.9565    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -2.0095    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.3698    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    2.0451    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    2.8497    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    1.8737    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0245    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.0411   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754   -0.3382   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -2.1618   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -2.9175   -0.0187 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
  8  3  1  0
 18 11  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 12 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6   18                                                  
CONECT   18   17    3                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0302602
HETATM    1  O1  UNL     1       1.356  -2.667   0.016  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.128  -1.433   0.029  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.265  -0.487   0.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.558  -0.931   0.067  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.607  -0.040   0.092  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.308   1.316   0.106  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.022   1.782   0.096  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.983   0.860   0.071  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.587   1.348   0.059  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.380   2.579   0.073  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.508   0.388   0.032  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.843   0.809   0.021  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.906  -0.064  -0.005  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.320   0.391  -0.017  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.204  -0.660  -0.042  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.628  -1.415  -0.019  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.300  -1.859  -0.008  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.258  -0.956   0.018  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.745  -2.010   0.055  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.655  -0.370   0.102  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.119   2.045   0.127  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.780   2.850   0.107  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.048   1.874   0.032  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.493   1.025   0.880  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.416   1.041  -0.935  1.00  0.00           H  
HETATM   26  H8  UNL     1      -6.075  -0.338  -0.383  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.420  -2.162  -0.039  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.074  -2.917  -0.019  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   23
CONECT   13   14   16   16
CONECT   14   15   24   25
CONECT   15   26
CONECT   16   17   27
CONECT   17   18   18   28
END

HMDB0302602
     RDKit          3D
2-Hydroxymethylanthraquinone
 28 30  0  0  0  0  0  0  0  0999 V2000
    1.3560   -2.6669    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.4330    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -0.4872    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.9308    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.0397    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3160    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.7822    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    0.8600    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.3480    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    2.5793    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    0.3882    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    0.8094    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055   -0.0642   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    0.3910   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.6595   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -1.4148   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.8586   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.9565    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -2.0095    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -0.3698    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    2.0451    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    2.8497    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    1.8737    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0245    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.0411   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0754   -0.3382   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196   -2.1618   -0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -2.9175   -0.0187 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18  2  1  0
  8  3  1  0
 18 11  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
 12 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Hydroxymethyl)-9,10-anthraquinone	ChEBI
2-Hydroxymethylanthraquinone	ChEBI
Anthraquinone-2-methanol	ChEBI
HMAQ-one	MeSH

Chemical Formula

C₁₅H₁₀O₃

Average Molecular Weight

238.242

Monoisotopic Molecular Weight

238.062994182

IUPAC Name

2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-(hydroxymethyl)anthraquinone

CAS Registry Number

Not Available

SMILES

OCC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2

InChI Key

JYKHAJGLEVKEAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

anthraquinone (CHEBI:28649 )
Anthraquinone type (C10354 )

Ontology

Not Available

Turmeric (FooDB: FOOD00068)

Process

Not Available

Role

Biological role

anti leukemic (HMDB: HMDB0302602)
cytotoxic (HMDB: HMDB0302602)

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	2.32	ALOGPS
logP	2.15	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.72	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.97 m³·mol⁻¹	ChemAxon
Polarizability	24.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	153.207	32859911
AllCCS	[M+H-H2O]+	149.189	32859911
AllCCS	[M+Na]+	158.02	32859911
AllCCS	[M+NH4]+	156.944	32859911
AllCCS	[M-H]-	156.61	32859911
AllCCS	[M+Na-2H]-	155.987	32859911
AllCCS	[M+HCOO]-	155.417	32859911
DeepCCS	[M+H]+	157.065	30932474
DeepCCS	[M-H]-	154.707	30932474
DeepCCS	[M-2H]-	187.593	30932474
DeepCCS	[M+Na]+	163.158	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 10V, Positive-QTOF	splash10-000i-0090000000-702a9c50f3c20475c0a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 20V, Positive-QTOF	splash10-000i-0790000000-c2141fa22df050fedeec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 40V, Positive-QTOF	splash10-00di-8790000000-3e79cdbd72f87fc711b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 10V, Negative-QTOF	splash10-000i-0090000000-2f0c9f2cf04ee579ed95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 20V, Negative-QTOF	splash10-052r-0090000000-4735bed4236f75434b6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 40V, Negative-QTOF	splash10-0a4i-1390000000-63aaed8e25552c066052	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 10V, Positive-QTOF	splash10-000i-0090000000-e94a22792ac30a201a69	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 20V, Positive-QTOF	splash10-0079-0090000000-df969e1924ee8899b16a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 40V, Positive-QTOF	splash10-05i0-4970000000-74bc2f903c97d7dccf60	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 10V, Negative-QTOF	splash10-000i-0090000000-4614b625a9cd10cc9bba	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 20V, Negative-QTOF	splash10-0a4r-0090000000-9a5b475960d20649cde0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxymethylanthraquinone 40V, Negative-QTOF	splash10-0a4i-0390000000-ac660c6578b65775f6c9	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

28649

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1168761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Hydroxymethylanthraquinone (HMDB0302602)

MOL for HMDB0302602 (2-Hydroxymethylanthraquinone)

3D MOL for HMDB0302602 (2-Hydroxymethylanthraquinone)

3D SDF for HMDB0302602 (2-Hydroxymethylanthraquinone)

3D-SDF for HMDB0302602 (2-Hydroxymethylanthraquinone)

PDB for HMDB0302602 (2-Hydroxymethylanthraquinone)

3D PDB for HMDB0302602 (2-Hydroxymethylanthraquinone)

SMILES for HMDB0302602 (2-Hydroxymethylanthraquinone)

INCHI for HMDB0302602 (2-Hydroxymethylanthraquinone)

Structure for HMDB0302602 (2-Hydroxymethylanthraquinone)

3D Structure for HMDB0302602 (2-Hydroxymethylanthraquinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra