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Showing metabocard for 1-Methylanthraquinone (HMDB0243936)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:08:51 UTC
Update Date2021-09-26 22:51:19 UTC
HMDB IDHMDB0243936
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methylanthraquinone
Description1-Methylanthraquinone 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. 1-Methylanthraquinone is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-methylanthraquinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Methylanthraquinone 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 HMDB0243936 (1-Methylanthraquinone)

  Mrv1533004151520032D          

 17 19  0  0  0  0            999 V2000
    2.1434   -3.7125    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
    1.4289   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
  2 17  1  0  0  0  0
  6 17  2  0  0  0  0
M  END
Download

3D MOL for HMDB0243936 (1-Methylanthraquinone)

HMDB0243936
     RDKit          3D
1-Methylanthraquinone
 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.7881    1.8073    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.3759   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   -0.6377   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.9756   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.2943   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -1.2973   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.0379   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.0617    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    2.2828    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.7298    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.7053    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    1.3777    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    0.0494    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.9032    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -0.6024   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -1.6321   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -2.8392   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    1.8400    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    2.2353    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    2.3976   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -0.3398   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -2.7542   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -3.3397   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    2.7457    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.1182    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -0.1973    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.9518   -0.0606 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  2  1  0
 15 10  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END
Download

3D SDF for HMDB0243936 (1-Methylanthraquinone)

  Mrv1533004151520032D          

 17 19  0  0  0  0            999 V2000
    2.1434   -3.7125    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
    1.4289   -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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  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
  2 17  1  0  0  0  0
  6 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243936

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16/h2-8H,1H3

> <INCHI_KEY>
RBGUKBSLNOTVCD-UHFFFAOYSA-N

> <FORMULA>
C15H10O2

> <MOLECULAR_WEIGHT>
222.243

> <EXACT_MASS>
222.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.530076076489202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.4321274639999997

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.323458880931506

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
66.19220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0243936 (1-Methylanthraquinone)

HMDB0243936
     RDKit          3D
1-Methylanthraquinone
 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.7881    1.8073    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891    0.3759   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199   -0.6377   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.9756   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534   -2.2943   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -1.2973   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403    0.0379   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.0617    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992    2.2828    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    0.7298    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.7053    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    1.3777    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1006    0.0494    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.9032    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -0.6024   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -1.6321   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -2.8392   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    1.8400    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    2.2353    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    2.3976   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -0.3398   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -2.7542   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -3.3397   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    2.7457    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.1182    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -0.1973    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.9518   -0.0606 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7  2  1  0
 15 10  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 14 27  1  0
M  END
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PDB for HMDB0243936 (1-Methylanthraquinone)

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -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
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
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    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0243936 (1-Methylanthraquinone)

COMPND    HMDB0243936
HETATM    1  C1  UNL     1      -2.788   1.807   0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.389   0.376  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.320  -0.638  -0.121  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.996  -1.976  -0.207  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.653  -2.294  -0.199  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.704  -1.297  -0.108  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.040   0.038  -0.022  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.004   1.062   0.073  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.299   2.283   0.151  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.415   0.730   0.082  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.398   1.705   0.172  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.739   1.378   0.180  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.101   0.049   0.096  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.109  -0.903   0.007  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.764  -0.602  -0.003  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.734  -1.632  -0.098  1.00  0.00           C  
HETATM   17  O2  UNL     1       1.055  -2.839  -0.175  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.896   1.840   0.033  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.461   2.235   1.045  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.433   2.398  -0.798  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.358  -0.340  -0.124  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.761  -2.754  -0.279  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.383  -3.340  -0.266  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.126   2.746   0.239  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.522   2.118   0.250  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.155  -0.197   0.102  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.370  -1.952  -0.061  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    7
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   23
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14   26
CONECT   14   15   15   27
CONECT   15   16
CONECT   16   17   17
END
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SMILES for HMDB0243936 (1-Methylanthraquinone)

CC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O
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INCHI for HMDB0243936 (1-Methylanthraquinone)

InChI=1S/C15H10O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16/h2-8H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H10O2
Average Molecular Weight222.243
Monoisotopic Molecular Weight222.068079562
IUPAC Name1-methyl-9,10-dihydroanthracene-9,10-dione
Traditional Name1-methylanthracene-9,10-dione
CAS Registry NumberNot Available
SMILES
CC1=CC=CC2=C1C(=O)C1=CC=CC=C1C2=O
InChI Identifier
InChI=1S/C15H10O2/c1-9-5-4-8-12-13(9)15(17)11-7-3-2-6-10(11)14(12)16/h2-8H,1H3
InChI KeyRBGUKBSLNOTVCD-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 DescriptorsNot Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70379
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General 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 ]