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Showing metabocard for Anthraquinone (HMDB0248468)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:47:52 UTC
Update Date2021-09-26 22:58:46 UTC
HMDB IDHMDB0248468
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnthraquinone
DescriptionAnthraquinone, also known as 9,10-anthrachinon or 9,10-quinone, 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. Anthraquinone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Anthraquinone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anthraquinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anthraquinone 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 HMDB0248468 (Anthraquinone)


  Mrv0541 05031423232D          

 16 18  0  0  0  0            999 V2000
    5.0013    1.2375    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
    0.7145    1.2375    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
    4.2868    0.8250    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
    1.4289    0.8250    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
    3.5724    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    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
    2.8579    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
    2.8579    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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0248468 (Anthraquinone)

HMDB0248468
     RDKit          3D
Anthraquinone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.2369   -2.6339    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.3882    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.7832    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -1.5721    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -0.9784    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    0.3918    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    1.1841    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.5893    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    1.3975    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    2.6558    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.8046   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.5709   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.9599   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -0.4107   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.1816   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.5680   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -2.6592    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -1.5837    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    0.8567    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    2.2627    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    2.6443   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.5504   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.8572   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -2.2517   -0.3840 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  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  8  3  1  0
 16 11  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0248468 (Anthraquinone)


  Mrv0541 05031423232D          

 16 18  0  0  0  0            999 V2000
    5.0013    1.2375    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
    0.7145    1.2375    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
    4.2868    0.8250    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
    1.4289    0.8250    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
    3.5724    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    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
    2.8579    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
    2.8579    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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248468

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C2=CC=CC=C2C(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

> <INCHI_KEY>
RZVHIXYEVGDQDX-UHFFFAOYSA-N

> <FORMULA>
C14H8O2

> <MOLECULAR_WEIGHT>
208.2121

> <EXACT_MASS>
208.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.46084036188386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.9187060746666664

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.320231262642121

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
61.15100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthraquinone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248468 (Anthraquinone)

HMDB0248468
     RDKit          3D
Anthraquinone
 24 26  0  0  0  0  0  0  0  0999 V2000
    0.2369   -2.6339    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361   -1.3882    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.7832    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -1.5721    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -0.9784    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    0.3918    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619    1.1841    0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3271    0.5893    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    1.3975    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681    2.6558    0.0751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    0.8046   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.5709   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318    0.9599   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -0.4107   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -1.1816   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.5680   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369   -2.6592    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4170   -1.5837    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    0.8567    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    2.2627    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    2.6443   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144    1.5504   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.8572   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -2.2517   -0.3840 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  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  8  3  1  0
 16 11  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 15 24  1  0
M  END
Download

PDB for HMDB0248468 (Anthraquinone)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   10   13                                                  
CONECT   10    6    9   14                                                  
CONECT   11    7   12   13                                                  
CONECT   12    8   11   14                                                  
CONECT   13    9   11   15                                                  
CONECT   14   10   12   16                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0248468 (Anthraquinone)

COMPND    HMDB0248468
HETATM    1  O1  UNL     1       0.237  -2.634   0.035  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.136  -1.388   0.041  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.169  -0.783   0.262  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.282  -1.572   0.462  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.516  -0.978   0.670  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.688   0.392   0.688  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.562   1.184   0.486  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.327   0.589   0.277  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.134   1.397   0.063  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.268   2.656   0.075  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.191   0.805  -0.161  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.308   1.571  -0.362  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.532   0.960  -0.569  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.684  -0.411  -0.583  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.558  -1.182  -0.381  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.333  -0.568  -0.174  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.237  -2.659   0.464  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.417  -1.584   0.832  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.646   0.857   0.850  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.639   2.263   0.490  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.185   2.644  -0.350  1.00  0.00           H  
HETATM   22  H6  UNL     1       4.414   1.550  -0.727  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.676  -0.857  -0.751  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.632  -2.252  -0.384  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
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   11
CONECT   11   12   12   16
CONECT   12   13   21
CONECT   13   14   14   22
CONECT   14   15   23
CONECT   15   16   16   24
END
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SMILES for HMDB0248468 (Anthraquinone)

O=C1C2=CC=CC=C2C(=O)C2=CC=CC=C12
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INCHI for HMDB0248468 (Anthraquinone)

InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
9,10-AnthracendionChEBI
9,10-AnthracenedioneChEBI
9,10-AnthrachinonChEBI
9,10-DioxoanthraceneChEBI
9,10-QuinoneChEBI
Anthra-9,10-quinoneChEBI
AnthrachinonChEBI
AnthradioneChEBI
Az-QChEBI
9,10-AnthraquinoneKegg
9,10-Anthraquinone, radical ion (1-)HMDB
AnthraquinoneChEBI
Chemical FormulaC14H8O2
Average Molecular Weight208.2121
Monoisotopic Molecular Weight208.0524295
IUPAC Name9,10-dihydroanthracene-9,10-dione
Traditional Nameanthraquinone
CAS Registry NumberNot Available
SMILES
O=C1C2=CC=CC=C2C(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
InChI KeyRZVHIXYEVGDQDX-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentAnthraquinones
Alternative Parents
Substituents
  • Anthraquinone
  • 9,10-anthraquinone
  • Aryl ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • 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
PropertyValueSource
logP2.83ALOGPS
logP2.92ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.15 m³·mol⁻¹ChemAxon
Polarizability21.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-174.46530932474
DeepCCS[M+Na]+149.23130932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.232859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.732859911
AllCCS[M-H]-146.732859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-145.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.7835 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.01 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2288.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid507.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid185.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid293.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid632.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid734.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1262.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid514.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1432.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid482.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid462.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate489.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA430.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water101.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnthraquinoneO=C1C2=CC=CC=C2C(=O)C2=CC=CC=C123023.3Standard polar33892256
AnthraquinoneO=C1C2=CC=CC=C2C(=O)C2=CC=CC=C121866.9Standard non polar33892256
AnthraquinoneO=C1C2=CC=CC=C2C(=O)C2=CC=CC=C121956.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anthraquinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1790000000-0efd9d1eafe05ba72e642021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anthraquinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 10V, Positive-QTOFsplash10-0a4i-0090000000-a2b63e80d090983c82b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 20V, Positive-QTOFsplash10-0a4i-0090000000-a2b63e80d090983c82b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 40V, Positive-QTOFsplash10-0pb9-7190000000-ce8655ff1c5928d92e862016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 10V, Negative-QTOFsplash10-0a4i-0090000000-1f4895f0eafe6295bcea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 20V, Negative-QTOFsplash10-0a4i-0090000000-1f4895f0eafe6295bcea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 40V, Negative-QTOFsplash10-0a4i-0090000000-23296976faeb1b9fd9d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 10V, Positive-QTOFsplash10-0a4i-0090000000-2f77b4810938303f2a4c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 20V, Positive-QTOFsplash10-0a4i-0090000000-2f77b4810938303f2a4c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 40V, Positive-QTOFsplash10-0zfr-9700000000-13035edc25cc16c709272021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 10V, Negative-QTOFsplash10-0a4i-0090000000-3293c14c5a66808b78142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 20V, Negative-QTOFsplash10-0a4i-0090000000-3293c14c5a66808b78142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anthraquinone 40V, Negative-QTOFsplash10-0a4i-0090000000-3293c14c5a66808b78142021-10-12Wishart LabView Spectrum
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 IDC00043271
Chemspider ID13835294
KEGG Compound IDC16207
BioCyc IDCPD-10180
BiGG IDNot Available
Wikipedia LinkAnthraquinone
METLIN IDNot Available
PubChem Compound6780
PDB IDNot Available
ChEBI ID40448
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1220291
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 ]