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Showing metabocard for Armillarisin A (HMDB0248606)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:02:09 UTC
Update Date2021-09-26 22:58:58 UTC
HMDB IDHMDB0248606
Secondary Accession NumbersNone
Metabolite Identification
Common NameArmillarisin A
Description3-acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Based on a literature review very few articles have been published on 3-acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Armillarisin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Armillarisin A 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 HMDB0248606 (Armillarisin A)

  Mrv1533004161515462D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   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
    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 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
    0.0000   -1.6500    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
Download

3D MOL for HMDB0248606 (Armillarisin A)

HMDB0248606
     RDKit          3D
Armillarisin A
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8335   -0.6555   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.6988   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    1.6600   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.9491   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.0984   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.2067    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.8194    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -2.2284   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.0380   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.4785    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    0.8300    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    1.1592    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.8581    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.5246    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    2.4750    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.2298    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    3.2021    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -1.1086    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.6283   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -1.2512   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.1140   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -2.5495    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -2.3846   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -3.4166    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.2706    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    1.3600   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.8884    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16  4  1  0
 14  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0248606 (Armillarisin A)

  Mrv1533004161515462D          

 17 18  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   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
    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 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
    0.0000   -1.6500    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248606

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CC2=C(CO)C=C(O)C=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3

> <INCHI_KEY>
XVZWWNMZVZWQKU-UHFFFAOYSA-N

> <FORMULA>
C12H10O5

> <MOLECULAR_WEIGHT>
234.207

> <EXACT_MASS>
234.052823422

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.564849620167454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.629313137333333

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.94785479096835

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.200961015271221

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9234898368646594

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
59.970800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248606 (Armillarisin A)

HMDB0248606
     RDKit          3D
Armillarisin A
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.8335   -0.6555   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.6988   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    1.6600   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490    0.9491   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.0984   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3840    0.2067    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -0.8194    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -2.2284   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -3.0380   -0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.4785    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411    0.8300    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    1.1592    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.8581    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.5246    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    2.4750    0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.2298    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    3.2021    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -1.1086    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -0.6283   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -1.2512   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.1140   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720   -2.5495    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -2.3846   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -3.4166    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -1.2706    0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8999    1.3600   -0.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833    2.8884    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16  4  1  0
 14  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 13 27  1  0
M  END
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PDB for HMDB0248606 (Armillarisin A)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   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  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0248606 (Armillarisin A)

COMPND    HMDB0248606
HETATM    1  C1  UNL     1       3.834  -0.656  -0.430  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.274   0.699  -0.231  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.085   1.660  -0.211  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.849   0.949  -0.062  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.958  -0.098  -0.082  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.384   0.207   0.085  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.309  -0.819   0.070  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.864  -2.228  -0.122  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.002  -3.038  -0.093  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.628  -0.479   0.238  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.041   0.830   0.417  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.382   1.159   0.586  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.132   1.858   0.433  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.782   1.525   0.263  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.112   2.475   0.273  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.388   2.230   0.119  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.226   3.202   0.136  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.049  -1.109   0.547  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.795  -0.628  -0.999  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.108  -1.251  -1.041  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.248  -1.114  -0.217  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.172  -2.549   0.682  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.395  -2.385  -1.110  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.187  -3.417   0.790  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.365  -1.271   0.230  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.900   1.360  -0.280  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.383   2.888   0.566  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5    5   16
CONECT    5    6   21
CONECT    6    7    7   14
CONECT    7    8   10
CONECT    8    9   22   23
CONECT    9   24
CONECT   10   11   11   25
CONECT   11   12   13
CONECT   12   26
CONECT   13   14   14   27
CONECT   14   15
CONECT   15   16
CONECT   16   17   17
END
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SMILES for HMDB0248606 (Armillarisin A)

CC(=O)C1=CC2=C(CO)C=C(O)C=C2OC1=O
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INCHI for HMDB0248606 (Armillarisin A)

InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Armillarisin bMeSH
Chemical FormulaC12H10O5
Average Molecular Weight234.207
Monoisotopic Molecular Weight234.052823422
IUPAC Name3-acetyl-7-hydroxy-5-(hydroxymethyl)-2H-chromen-2-one
Traditional Name3-acetyl-7-hydroxy-5-(hydroxymethyl)chromen-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC2=C(CO)C=C(O)C=C2OC1=O
InChI Identifier
InChI=1S/C12H10O5/c1-6(14)9-4-10-7(5-13)2-8(15)3-11(10)17-12(9)16/h2-4,13,15H,5H2,1H3
InChI KeyXVZWWNMZVZWQKU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Ketone
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Aromatic alcohol
  • 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 ID4478339
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]