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Showing metabocard for 2,4-Dinitro-1-naphthol (HMDB0245457)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:27 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245457
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dinitro-1-naphthol
Description2,4-Dinitro-1-naphthol, also known as martius yellow or acid yellow 24, belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups. Based on a literature review a small amount of articles have been published on 2,4-Dinitro-1-naphthol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dinitro-1-naphthol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dinitro-1-naphthol 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 HMDB0245457 (2,4-Dinitro-1-naphthol)

  Mrv1652309112100312D          

 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  3  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
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  5  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
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  4  12   1  14  -1  15   1  17  -1
M  END
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3D MOL for HMDB0245457 (2,4-Dinitro-1-naphthol)

HMDB0245457
     RDKit          3D
2,4-Dinitro-1-naphthol
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8560   -0.6386   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.1759   -0.5146 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1657    1.0517    0.1498 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9464    0.2429   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.4470    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.5293    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.7786    0.5593 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.5084    3.0614    1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.8822   -0.0697 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.7733    0.3819    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.3926    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -0.7605    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.9408    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -1.9993   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.8494   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.9146   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.0598   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    2.3697    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.3479    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.6927    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -2.8775   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -2.9370   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -2.9908   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 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  4  1  0
 15 10  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  1  0
M  CHG  4   2   1   3  -1   7   1   9  -1
M  END
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3D SDF for HMDB0245457 (2,4-Dinitro-1-naphthol)

  Mrv1652309112100312D          

 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  3  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
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  5  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
 12 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  CHG  4  12   1  14  -1  15   1  17  -1
M  END
> <DATABASE_ID>
HMDB0245457

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=C(C2=CC=CC=C12)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H

> <INCHI_KEY>
FFRBMBIXVSCUFS-UHFFFAOYSA-N

> <FORMULA>
C10H6N2O5

> <MOLECULAR_WEIGHT>
234.167

> <EXACT_MASS>
234.027671301

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.307678545209576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dinitronaphthalen-1-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.5391256296666667

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090862824475342

> <JCHEM_PKA_STRONGEST_BASIC>
-8.179121445758557

> <JCHEM_POLAR_SURFACE_AREA>
106.51000000000002

> <JCHEM_REFRACTIVITY>
57.13010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
golden yellow

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245457 (2,4-Dinitro-1-naphthol)

HMDB0245457
     RDKit          3D
2,4-Dinitro-1-naphthol
 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8560   -0.6386   -1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.1759   -0.5146 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1657    1.0517    0.1498 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9464    0.2429   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    1.4470    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    1.5293    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.7786    0.5593 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.5084    3.0614    1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.8822   -0.0697 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.7733    0.3819    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    0.3926    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -0.7605    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.9408    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -1.9993   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -0.8494   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.9146   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622   -2.0598   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    2.3697    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.3479    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.6927    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -2.8775   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -2.9370   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -2.9908   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 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  4  1  0
 15 10  1  0
  5 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 17 23  1  0
M  CHG  4   2   1   3  -1   7   1   9  -1
M  END
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PDB for HMDB0245457 (2,4-Dinitro-1-naphthol)

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+1
HETATM   13  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O-1
HETATM   15  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O-1
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   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0245457 (2,4-Dinitro-1-naphthol)

COMPND    HMDB0245457
HETATM    1  O1  UNL     1       3.856  -0.639  -1.293  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.349   0.176  -0.515  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.166   1.052   0.150  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.946   0.243  -0.276  1.00  0.00           C  
HETATM    5  C2  UNL     1       1.366   1.447   0.018  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.019   1.529   0.261  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.586   2.779   0.559  1.00  0.00           N1+
HETATM    8  O3  UNL     1      -1.508   3.061   1.316  1.00  0.00           O  
HETATM    9  O4  UNL     1       0.002   3.882  -0.070  1.00  0.00           O1-
HETATM   10  C4  UNL     1      -0.773   0.382   0.196  1.00  0.00           C  
HETATM   11  C5  UNL     1      -2.129   0.393   0.416  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.888  -0.760   0.348  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.278  -1.941   0.055  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.923  -1.999  -0.175  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.187  -0.849  -0.104  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.165  -0.915  -0.338  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.862  -2.060  -0.642  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.908   2.370   0.080  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.624   1.348   0.641  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.954  -0.693   0.531  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.839  -2.878  -0.006  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.421  -2.937  -0.410  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.508  -2.991  -0.743  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   16
CONECT    5    6   18
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11   15
CONECT   11   12   12   19
CONECT   12   13   20
CONECT   13   14   14   21
CONECT   14   15   22
CONECT   15   16   16
CONECT   16   17
CONECT   17   23
END
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SMILES for HMDB0245457 (2,4-Dinitro-1-naphthol)

OC1=C(C=C(C2=CC=CC=C12)[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0245457 (2,4-Dinitro-1-naphthol)

InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H
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Synonyms
ValueSource
2,4-Dinitro-1-hydroxynaphthaleneChEBI
2,4-Dinitro-alpha-naphtholChEBI
2,4-DinitronaphthalenolChEBI
Acid yellow 24ChEBI
C.I. 10315ChEBI
Golden yellowChEBI
Manchester yellowChEBI
Martius yellowChEBI
Naphthol yellowChEBI
Naphthylene yellowChEBI
Saffron yellowChEBI
2,4-Dinitro-a-naphtholGenerator
2,4-Dinitro-α-naphtholGenerator
2,5-Dinitro-1-naphthalenolHMDB
Chemical FormulaC10H6N2O5
Average Molecular Weight234.167
Monoisotopic Molecular Weight234.027671301
IUPAC Name2,4-dinitronaphthalen-1-ol
Traditional Namegolden yellow
CAS Registry NumberNot Available
SMILES
OC1=C(C=C(C2=CC=CC=C12)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C10H6N2O5/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17/h1-5,13H
InChI KeyFFRBMBIXVSCUFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNitronaphthalenes
Direct ParentNitronaphthalenes
Alternative Parents
Substituents
  • 1-nitronaphthalene
  • 2-nitronaphthalene
  • 1-naphthol
  • Nitroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0190000000-1958b671f182328810192021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dinitro-1-naphthol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
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 ID11309
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMartius_yellow
METLIN IDNot Available
PubChem Compound11802
PDB IDNot Available
ChEBI ID67128
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 ]