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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:35:36 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039210

Secondary Accession Numbers

HMDB39210

Metabolite Identification

Common Name

1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone

Description

1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone has been detected, but not quantified in, fruits. This could make 1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthraquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone.

Structure

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

HMDB0039210
     RDKit          3D
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.6999   -1.7046    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.6378    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -1.0932    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.5417   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.0232   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.5432   -2.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0011   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.5597    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.1022    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.6619    2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.5775    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.0666    2.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.0094    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.0323    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.5011    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    0.4815    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    1.0434   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    1.6234   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.0882   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.6583   -2.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.5397   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.5673   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    1.0573   -2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -0.7338    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511   -2.3925    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -2.1306   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5374   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.9789   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -1.8160    3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.4684    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    0.8883    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    2.5877   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    0.8745   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    1.7891   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    1.8217   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 21 13  1  0
 22  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 10 29  1  0
 14 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
M  END


  Mrv0541 05061310562D          

 23 25  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    5.0013    2.0625    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
    5.0013    1.2375    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
    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
    2.1434    2.0625    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
    4.2868    2.4750    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
    1.4289    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
    5.7158    0.8250    0.0000 O   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
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23  2  1  0  0  0  0
 23  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039210

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(O)C(C)=C(O)C=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-5-7(17)3-6-10(13(5)19)16(22)11-8(18)4-9(23-2)15(21)12(11)14(6)20/h3-4,17-19,21H,1-2H3

> <INCHI_KEY>
WYAGLAMLQQEAEL-UHFFFAOYSA-N

> <FORMULA>
C16H12O7

> <MOLECULAR_WEIGHT>
316.2623

> <EXACT_MASS>
316.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.36384354207567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,8-tetrahydroxy-6-methoxy-2-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
4.010194911666666

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.745491726285554

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.817196141949813

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5084586161442974

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
80.579

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039210
     RDKit          3D
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.6999   -1.7046    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.6378    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -1.0932    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.5417   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.0232   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.5432   -2.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0011   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.5597    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.1022    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.6619    2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.5775    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.0666    2.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.0094    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.0323    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.5011    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    0.4815    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    1.0434   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    1.6234   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.0882   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.6583   -2.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.5397   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.5673   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    1.0573   -2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -0.7338    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511   -2.3925    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -2.1306   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5374   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.9789   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -1.8160    3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.4684    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    0.8883    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    2.5877   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    0.8745   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    1.7891   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    1.8217   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 21 13  1  0
 22  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 10 29  1  0
 14 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   4.620   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   23                                                            
CONECT    3    6    7                                                       
CONECT    4    8    9                                                       
CONECT    5    1    7   13                                                  
CONECT    6    3   10   14                                                  
CONECT    7    3    5   17                                                  
CONECT    8    4   11   18                                                  
CONECT    9    4   15   23                                                  
CONECT   10    6   13   16                                                  
CONECT   11    8   12   16                                                  
CONECT   12   11   14   15                                                  
CONECT   13    5   10   19                                                  
CONECT   14    6   12   20                                                  
CONECT   15    9   12   21                                                  
CONECT   16   10   11   22                                                  
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0039210
HETATM    1  C1  UNL     1      -5.700  -1.705   0.968  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.380  -1.638   1.413  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.331  -1.093   0.723  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.466  -0.542  -0.508  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.402   0.023  -1.235  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.668   0.543  -2.457  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.161  -0.001  -0.631  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.968  -0.560   0.641  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.048  -1.102   1.312  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.937  -1.662   2.551  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.346  -0.577   1.262  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.582  -1.067   2.406  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.493  -0.009   0.566  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.754  -0.032   1.175  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.836   0.501   0.523  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.104   0.481   1.129  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.645   1.043  -0.713  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.833   1.623  -1.416  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.404   1.088  -1.360  1.00  0.00           C  
HETATM   20  O6  UNL     1       2.342   1.658  -2.598  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.314   0.540  -0.680  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.006   0.567  -1.319  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.181   1.057  -2.443  1.00  0.00           O  
HETATM   24  H1  UNL     1      -6.224  -0.734   1.019  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.251  -2.393   1.668  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.803  -2.131  -0.056  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.464  -0.537  -0.961  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.185   0.979  -3.168  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.238  -1.816   3.188  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.880  -0.468   2.157  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.864   0.888   0.603  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.126   2.588  -0.970  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.654   0.874  -1.428  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.576   1.789  -2.498  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.651   1.822  -3.252  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   27
CONECT    5    6    7    7
CONECT    6   28
CONECT    7    8   22
CONECT    8    9    9   11
CONECT    9   10
CONECT   10   29
CONECT   11   12   12   13
CONECT   13   14   14   21
CONECT   14   15   30
CONECT   15   16   17   17
CONECT   16   31
CONECT   17   18   19
CONECT   18   32   33   34
CONECT   19   20   21   21
CONECT   20   35
CONECT   21   22
CONECT   22   23   23
END

HMDB0039210
     RDKit          3D
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.6999   -1.7046    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -1.6378    1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315   -1.0932    0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664   -0.5417   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    0.0232   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.5432   -2.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0011   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -0.5597    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -1.1022    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.6619    2.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.5775    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -1.0666    2.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -0.0094    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -0.0323    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    0.5011    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    0.4815    1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    1.0434   -0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    1.6234   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.0882   -1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    1.6583   -2.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.5397   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.5673   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    1.0573   -2.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -0.7338    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511   -2.3925    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8031   -2.1306   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -0.5374   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.9789   -3.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -1.8160    3.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798   -0.4684    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    0.8883    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    2.5877   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    0.8745   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    1.7891   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    1.8217   -3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
  9  3  1  0
 21 13  1  0
 22  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 10 29  1  0
 14 30  1  0
 16 31  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂O₇

Average Molecular Weight

316.2623

Monoisotopic Molecular Weight

316.058302738

IUPAC Name

1,3,5,8-tetrahydroxy-6-methoxy-2-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,3,5,8-tetrahydroxy-6-methoxy-2-methylanthracene-9,10-dione

CAS Registry Number

101508-13-8

SMILES

COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(O)C(C)=C(O)C=C1C2=O

InChI Identifier

InChI=1S/C16H12O7/c1-5-7(17)3-6-10(13(5)19)16(22)11-8(18)4-9(23-2)15(21)12(11)14(6)20/h3-4,17-19,21H,1-2H3

InChI Key

WYAGLAMLQQEAEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Aryl ketone
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039210)
Cytoplasm (HMDB: HMDB0039210)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039210)

Source

Exogenous

Food

Food (HMDB: HMDB0039210)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039210)

Not Available

Nutrient (HMDB: HMDB0039210)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 - 153 °C	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
Water Solubility	0.34 g/L	ALOGPS
logP	2.22	ALOGPS
logP	4.01	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.82	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.58 m³·mol⁻¹	ChemAxon
Polarizability	30.36 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
DarkChem	[M+H]+	174.608	31661259
DarkChem	[M-H]-	172.233	31661259
DeepCCS	[M+H]+	174.121	30932474
DeepCCS	[M-H]-	171.763	30932474
DeepCCS	[M-2H]-	205.772	30932474
DeepCCS	[M+Na]+	180.999	30932474
AllCCS	[M+H]+	170.4	32859911
AllCCS	[M+H-H2O]+	167.0	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	172.0	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone	COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(O)C(C)=C(O)C=C1C2=O	4568.6	Standard polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone	COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(O)C(C)=C(O)C=C1C2=O	2639.7	Standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone	COC1=C(O)C2=C(C(O)=C1)C(=O)C1=C(O)C(C)=C(O)C=C1C2=O	3099.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TMS,isomer #1	COC1=CC(O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	2885.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	2900.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	2916.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TMS,isomer #4	COC1=CC(O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	3005.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	2835.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	2901.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	2833.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	2900.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TMS,isomer #5	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	2836.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	2894.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	2852.1	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C	2812.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	2825.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TMS,isomer #4	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O	2827.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,4TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C(C)=C(O[Si](C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C	2854.0	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TBDMS,isomer #1	COC1=CC(O)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3140.2	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O	3136.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3172.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,1TBDMS,isomer #4	COC1=CC(O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	3245.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3355.7	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TBDMS,isomer #2	COC1=CC(O)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3421.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3358.3	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	3395.5	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TBDMS,isomer #5	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O	3344.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,2TBDMS,isomer #6	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	3413.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3572.4	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3513.9	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TBDMS,isomer #3	COC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3545.6	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,3TBDMS,isomer #4	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O	3553.8	Semi standard non polar	33892256
1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone,4TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3699.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0391000000-d446b8c2f52ee36a2db6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone GC-MS (4 TMS) - 70eV, Positive	splash10-0040-1211290000-8d0b841b31cc09ee9fa8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 10V, Positive-QTOF	splash10-014i-0049000000-c4d4073e8edd20137ce7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 20V, Positive-QTOF	splash10-0gba-0953000000-b3cd88b141d8c8004bde	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 40V, Positive-QTOF	splash10-00kb-2390000000-25468edba2b0bd5a182c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 10V, Negative-QTOF	splash10-014i-0019000000-2d3e82221d8dfc23372d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 20V, Negative-QTOF	splash10-014i-0059000000-b23dbb19834d1c0f1c53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 40V, Negative-QTOF	splash10-000t-1490000000-aab8d38d5479ee5674bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 10V, Negative-QTOF	splash10-014i-0009000000-9039cd212321ec38115d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 20V, Negative-QTOF	splash10-014i-0049000000-321edd5a42013d34eed4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 40V, Negative-QTOF	splash10-0w29-0092000000-b69f3519283fbfdfea09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 10V, Positive-QTOF	splash10-014i-0009000000-86072cf41042a798319c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 20V, Positive-QTOF	splash10-014i-0009000000-67c79dbd8306e2e2ee21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone 40V, Positive-QTOF	splash10-0udi-0490000000-43b4be135d32e19e8c0d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018741

KNApSAcK ID

C00057743

Chemspider ID

30777334

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14285022

PDB ID

Not Available

ChEBI ID

175051

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone (HMDB0039210)

MOL for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

3D MOL for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

3D SDF for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

3D-SDF for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

PDB for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

3D PDB for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

SMILES for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

INCHI for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

Structure for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

3D Structure for HMDB0039210 (1,3,5,8-Tetrahydroxy-6-methoxy-2-methylanthraquinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra