Hmdb loader

Showing metabocard for 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine (HMDB0244787)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:55:18 UTC
Update Date2021-09-26 22:52:45 UTC
HMDB IDHMDB0244787
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine
Description9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine, also known as 6-amino-9-(tetrahydro-2-furyl)-9H-purine or 9-(tetrahydro-2-furyl)-adenine, belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review a significant number of articles have been published on 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(tetrahydrofuran-2-yl)-9h-purin-6-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

  Mrv1533004241523532D          

 15 17  0  0  0  0            999 V2000
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  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
M  END
Download

3D MOL for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

HMDB0244787
     RDKit          3D
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine
 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.5304   -0.1091    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    0.6946    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    1.9912    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    2.7102    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    2.1283    0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.8059   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.1052   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.1540   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.2172   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.0168   -0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.2935   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.4349    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -0.8464   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.0356   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.0304   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -0.1975   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.6385    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    3.7418    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -2.1483   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.3930   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    0.1718    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.3669    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.0180   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.8110    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -1.0501   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0217   -1.5500 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 15 11  1  0
 10  6  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

  Mrv1533004241523532D          

 15 17  0  0  0  0            999 V2000
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  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
M  END
> <DATABASE_ID>
HMDB0244787

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)

> <INCHI_KEY>
UKHMZCMKHPHFOT-UHFFFAOYSA-N

> <FORMULA>
C9H11N5O

> <MOLECULAR_WEIGHT>
205.221

> <EXACT_MASS>
205.096359994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62879607306178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(oxolan-2-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.14866189833333318

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.54017377192074

> <JCHEM_PKA_STRONGEST_BASIC>
5.0016725282842245

> <JCHEM_POLAR_SURFACE_AREA>
78.85

> <JCHEM_REFRACTIVITY>
54.9285

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(oxolan-2-yl)purin-6-amine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

HMDB0244787
     RDKit          3D
9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine
 26 28  0  0  0  0  0  0  0  0999 V2000
   -4.5304   -0.1091    0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    0.6946    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    1.9912    0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    2.7102    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    2.1283    0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.8059   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    0.1052   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.1540   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -1.2172   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.0168   -0.4063 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.2935   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -0.4349    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -0.8464   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.0356   -1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.0304   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1032   -0.1975   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8304   -0.6385    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    3.7418    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -2.1483   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.3930   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    0.1718    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.3669    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.0180   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.8110    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -1.0501   -2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0217   -1.5500 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 15 11  1  0
 10  6  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    3    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
Download

3D PDB for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

COMPND    HMDB0244787
HETATM    1  N1  UNL     1      -4.530  -0.109   0.020  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.364   0.695   0.105  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.367   1.991   0.428  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.210   2.710   0.494  1.00  0.00           C  
HETATM    5  N3  UNL     1      -1.023   2.128   0.233  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.960   0.806  -0.102  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.138   0.105  -0.161  1.00  0.00           C  
HETATM    8  N4  UNL     1      -1.816  -1.154  -0.506  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.471  -1.217  -0.653  1.00  0.00           C  
HETATM   10  N5  UNL     1       0.058  -0.017  -0.406  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.464   0.294  -0.467  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.248  -0.435   0.599  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.493  -0.846  -0.177  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.894  -1.036  -1.560  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.044   0.030  -1.678  1.00  0.00           O  
HETATM   16  H1  UNL     1      -5.103  -0.198  -0.843  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.830  -0.638   0.863  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.321   3.742   0.761  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.019  -2.148  -0.933  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.600   1.393  -0.244  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.474   0.172   1.478  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.678  -1.367   0.837  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.227  -0.018  -0.143  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.888  -1.811   0.148  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.662  -1.050  -2.343  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.384  -2.022  -1.550  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   19
CONECT   10   11
CONECT   11   12   15   20
CONECT   12   13   21   22
CONECT   13   14   23   24
CONECT   14   15   25   26
END
Download

SMILES for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

NC1=NC=NC2=C1N=CN2C1CCCO1
Download

INCHI for HMDB0244787 (9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine)

InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Amino-9-(tetrahydro-2-furyl)-9H-purineChEBI
9-(Tetrahydro-2-furanyl)-9H-purin-6-amineChEBI
9-(Tetrahydro-2-furyl)-adenineChEBI
SQ 22,536ChEBI
SQ 22536ChEBI
SQ-22536ChEBI
SQ22536ChEBI
Chemical FormulaC9H11N5O
Average Molecular Weight205.221
Monoisotopic Molecular Weight205.096359994
IUPAC Name9-(oxolan-2-yl)-9H-purin-6-amine
Traditional Name9-(oxolan-2-yl)purin-6-amine
CAS Registry NumberNot Available
SMILES
NC1=NC=NC2=C1N=CN2C1CCCO1
InChI Identifier
InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)
InChI KeyUKHMZCMKHPHFOT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-aminopurines
Alternative Parents
Substituents
  • 6-aminopurine
  • Aminopyrimidine
  • N-substituted imidazole
  • Pyrimidine
  • Imidolactam
  • Azole
  • Imidazole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Organic nitrogen compound
  • Organic oxygen 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 ID5080
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID90232
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 ]