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Showing metabocard for Flosequinoxan (HMDB0252317)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:11:46 UTC
Update Date2021-09-26 23:04:49 UTC
HMDB IDHMDB0252317
Secondary Accession NumbersNone
Metabolite Identification
Common NameFlosequinoxan
DescriptionFlosequinoxan belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review a significant number of articles have been published on Flosequinoxan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flosequinoxan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flosequinoxan 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 HMDB0252317 (Flosequinoxan)

  Mrv1652309112112122D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252317 (Flosequinoxan)

HMDB0252317
     RDKit          3D
Flosequinoxan
 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196   -2.3017    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.2580    0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -1.4216    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.4433   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.6339   -0.5818 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9941    0.6189    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -1.9596   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.4424   -2.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7131   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.6268   -1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.8949   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0512   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    2.2546   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773    1.2310   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.4178    0.1429 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    0.0475    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.1121    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.5712    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -2.1020    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -3.2460    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.3410    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    0.4523    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.6130   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.6465    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.8253   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    3.1769   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.7369    0.8207 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
  5  8  2  0
  4  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
 14 16  1  0
 16 17  2  0
 17  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
M  END
Download

3D SDF for HMDB0252317 (Flosequinoxan)

  Mrv1652309112112122D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252317

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(C(=O)C2=C1C=C(F)C=C2)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10FNO3S/c1-13-6-10(17(2,15)16)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3

> <INCHI_KEY>
ZUMVHPMHCIKNFT-UHFFFAOYSA-N

> <FORMULA>
C11H10FNO3S

> <MOLECULAR_WEIGHT>
255.26

> <EXACT_MASS>
255.036542523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.58046770120179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-3-methanesulfonyl-1-methyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.825613802666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.919885582685425

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
63.460000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-fluoro-3-methanesulfonyl-1-methylquinolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252317 (Flosequinoxan)

HMDB0252317
     RDKit          3D
Flosequinoxan
 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196   -2.3017    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.2580    0.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -1.4216    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.4433   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569   -0.6339   -0.5818 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9941    0.6189    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5203   -1.9596   -0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.4424   -2.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849    0.7131   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    1.6268   -1.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.8949   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275    2.0512   -0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    2.2546   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773    1.2310   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025    1.4178    0.1429 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517    0.0475    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.1121    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -2.5712    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -2.1020    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -3.2460    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.3410    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    0.4523    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.6130   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    1.6465    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    2.8253   -1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    3.1769   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.7369    0.8207 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
  5  8  2  0
  4  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
 14 16  1  0
 16 17  2  0
 17  2  1  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
 12 25  1  0
 13 26  1  0
 16 27  1  0
M  END
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PDB for HMDB0252317 (Flosequinoxan)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       5.335  -0.000   0.000  0.00  0.00           F+0
HETATM   14  S   UNK     0      -2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.897  -4.414   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10                                                            
CONECT   14    4   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0252317 (Flosequinoxan)

COMPND    HMDB0252317
HETATM    1  C1  UNL     1      -1.520  -2.302   1.144  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.769  -1.258   0.514  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.568  -1.422   0.303  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.330  -0.443  -0.301  1.00  0.00           C  
HETATM    5  S1  UNL     1       3.057  -0.634  -0.582  1.00  0.00           S  
HETATM    6  C4  UNL     1       3.994   0.619   0.247  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.520  -1.960  -0.115  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.290  -0.442  -2.070  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.685   0.713  -0.685  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.340   1.627  -1.237  1.00  0.00           O  
HETATM   11  C6  UNL     1      -0.676   0.895  -0.478  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.328   2.051  -0.861  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.680   2.255  -0.665  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.377   1.231  -0.055  1.00  0.00           C  
HETATM   15  F1  UNL     1      -4.703   1.418   0.143  1.00  0.00           F  
HETATM   16  C10 UNL     1      -2.752   0.047   0.346  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.400  -0.112   0.131  1.00  0.00           C  
HETATM   18  H1  UNL     1      -2.455  -2.571   0.593  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.728  -2.102   2.225  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.912  -3.246   1.145  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.049  -2.341   0.616  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.107   0.452   1.317  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.014   0.613  -0.220  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.590   1.646   0.032  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.758   2.825  -1.331  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.169   3.177  -0.977  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.318  -0.737   0.821  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   17
CONECT    3    4    4   21
CONECT    4    5    9
CONECT    5    6    7    7    8
CONECT    5    8
CONECT    6   22   23   24
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   16
CONECT   16   17   17   27
END
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SMILES for HMDB0252317 (Flosequinoxan)

CN1C=C(C(=O)C2=C1C=C(F)C=C2)S(C)(=O)=O
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INCHI for HMDB0252317 (Flosequinoxan)

InChI=1S/C11H10FNO3S/c1-13-6-10(17(2,15)16)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Fluoro-1-methyl-3-methylsulfonyl-4-quinoloneHMDB
Chemical FormulaC11H10FNO3S
Average Molecular Weight255.26
Monoisotopic Molecular Weight255.036542523
IUPAC Name7-fluoro-3-methanesulfonyl-1-methyl-1,4-dihydroquinolin-4-one
Traditional Name7-fluoro-3-methanesulfonyl-1-methylquinolin-4-one
CAS Registry NumberNot Available
SMILES
CN1C=C(C(=O)C2=C1C=C(F)C=C2)S(C)(=O)=O
InChI Identifier
InChI=1S/C11H10FNO3S/c1-13-6-10(17(2,15)16)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3
InChI KeyZUMVHPMHCIKNFT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Haloquinoline
  • Dihydroquinolone
  • Dihydroquinoline
  • Aryl fluoride
  • Aryl halide
  • Pyridine
  • Benzenoid
  • Sulfone
  • Sulfonyl
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID116043
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131270
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 ]