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Showing metabocard for 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- (HMDB0245267)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:21:21 UTC
Update Date2021-09-26 22:53:38 UTC
HMDB IDHMDB0245267
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-
Description1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-naphthalenesulfonic acid, 4-hydroxy-3-nitroso- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso- 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 HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

  Mrv1652309112100212D          

 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
   -0.7145   -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
    0.7145   -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
    0.0000   -0.0000    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    1.4289    0.8250    0.0000 S   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
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 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 HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

HMDB0245267
     RDKit          3D
1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.6503    4.2524    0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.6840   -0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    2.2896   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.7192   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.3654   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.2753   -0.5237 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8091    0.7929   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.1645   -1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.1828    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -0.4610   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.8280   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.6888    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -2.1713    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.7794    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    0.0802    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.4521   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0260    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    2.3617   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.6098    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.2829   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -3.7672    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -2.8412    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.4375    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    1.4665    0.2798 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  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
 15 10  1  0
  4 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 17 24  1  0
M  END
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3D SDF for HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

  Mrv1652309112100212D          

 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
   -0.7145   -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
    0.7145   -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
    0.0000   -0.0000    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    1.4289    0.8250    0.0000 S   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
    2.2539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 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>
HMDB0245267

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=C(C2=CC=CC=C12)S(O)(=O)=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)

> <INCHI_KEY>
GASPSNIEUBWWJU-UHFFFAOYSA-N

> <FORMULA>
C10H7NO5S

> <MOLECULAR_WEIGHT>
253.23

> <EXACT_MASS>
253.004493503

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.39978841251397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.25085514988048346

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.726727605527381

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.05307197442846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22226768088930882

> <JCHEM_POLAR_SURFACE_AREA>
104.03000000000002

> <JCHEM_REFRACTIVITY>
60.68500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

HMDB0245267
     RDKit          3D
1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.6503    4.2524    0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    3.6840   -0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    2.2896   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    1.7192   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.3654   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.2753   -0.5237 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8091    0.7929   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.1645   -1.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.1828    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -0.4610   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.8280   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -2.6888    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0808   -2.1713    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.7794    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    0.0802    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.4521   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    2.0260    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    2.3617   -0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.6098    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.2829   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -3.7672    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9136   -2.8412    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.4375    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    1.4665    0.2798 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  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  3  1  0
 15 10  1  0
  4 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
 17 24  1  0
M  END
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PDB for HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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       1.334  -0.770   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.207   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.127   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    7   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 HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

COMPND    HMDB0245267
HETATM    1  O1  UNL     1      -0.650   4.252   0.889  1.00  0.00           O  
HETATM    2  N1  UNL     1      -0.496   3.684  -0.216  1.00  0.00           N  
HETATM    3  C1  UNL     1      -0.264   2.290  -0.195  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.968   1.719  -0.345  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.188   0.365  -0.324  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.789  -0.275  -0.524  1.00  0.00           S  
HETATM    7  O2  UNL     1       3.809   0.793  -0.685  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.870  -1.165  -1.736  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.245  -1.183   0.840  1.00  0.00           O  
HETATM   10  C4  UNL     1       0.107  -0.461  -0.141  1.00  0.00           C  
HETATM   11  C5  UNL     1       0.238  -1.828  -0.106  1.00  0.00           C  
HETATM   12  C6  UNL     1      -0.821  -2.689   0.075  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.081  -2.171   0.232  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.239  -0.779   0.200  1.00  0.00           C  
HETATM   15  C9  UNL     1      -1.178   0.080   0.019  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.366   1.452  -0.008  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.618   2.026   0.146  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.839   2.362  -0.492  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.682  -0.610   1.520  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.224  -2.283  -0.227  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.659  -3.767   0.094  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.914  -2.841   0.374  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.252  -0.438   0.329  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.421   1.467   0.280  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5   18
CONECT    5    6   10   10
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   19
CONECT   10   11   15
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14   22
CONECT   14   15   23
CONECT   15   16   16
CONECT   16   17
CONECT   17   24
END
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SMILES for HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

OC1=C(C=C(C2=CC=CC=C12)S(O)(=O)=O)N=O
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INCHI for HMDB0245267 (1-Naphthalenesulfonic acid, 4-hydroxy-3-nitroso-)

InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)
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SynonymsNot Available
Chemical FormulaC10H7NO5S
Average Molecular Weight253.23
Monoisotopic Molecular Weight253.004493503
IUPAC Name4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid
Traditional Name4-hydroxy-3-nitrosonaphthalene-1-sulfonic acid
CAS Registry NumberNot Available
SMILES
OC1=C(C=C(C2=CC=CC=C12)S(O)(=O)=O)N=O
InChI Identifier
InChI=1S/C10H7NO5S/c12-10-7-4-2-1-3-6(7)9(17(14,15)16)5-8(10)11-13/h1-5,12H,(H,14,15,16)
InChI KeyGASPSNIEUBWWJU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • 1-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organic nitroso compound
  • C-nitroso compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen 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 ID69681
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77257
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 ]