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Showing metabocard for 7-Amino-4-hydroxy-2-naphthalenesulfonic acid (HMDB0243485)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:10:24 UTC
Update Date2021-09-26 22:50:31 UTC
HMDB IDHMDB0243485
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Amino-4-hydroxy-2-naphthalenesulfonic acid
Description7-amino-4-hydroxy-2-naphthalenesulfonic acid, also known as 7-NH2-4-OH-2-nsa, belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 7-amino-4-hydroxy-2-naphthalenesulfonic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 7-amino-4-hydroxy-2-naphthalenesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-amino-4-hydroxy-2-naphthalenesulfonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 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 HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)


  Mrv1572004191602422D          

 16 17  0  0  0  0            999 V2000
    0.7145   -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    0.0000    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
    3.5724   -1.2375    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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -1.2375    0.0000 C   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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
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3D MOL for HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

HMDB0243485
     RDKit          3D
7-Amino-4-hydroxy-2-naphthalenesulfonic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.8541   -1.7845    0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.8644    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.4977    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    1.3755   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    0.9304   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    1.8187   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    3.1820   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    1.3425   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.0122    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.5889    0.1534 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8171   -1.7673    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    0.5812    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.9359   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -0.8807    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -0.4233    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.2847    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -1.4704    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -2.7780   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    0.8481   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    2.4295   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    3.8599   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.0243   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.8121   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -1.9305    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -2.3570    0.3438 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
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3D SDF for HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)


  Mrv1572004191602422D          

 16 17  0  0  0  0            999 V2000
    0.7145   -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    0.0000    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
    3.5724   -1.2375    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
    0.7145   -0.4125    0.0000 C   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
    2.1434   -1.2375    0.0000 C   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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243485

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)

> <INCHI_KEY>
KYARBIJYVGJZLB-UHFFFAOYSA-N

> <FORMULA>
C10H9NO4S

> <MOLECULAR_WEIGHT>
239.25

> <EXACT_MASS>
239.025228948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.59869055394416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-4-hydroxynaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
0.7885375071704869

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.898186141647034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0446155265004418

> <JCHEM_PKA_STRONGEST_BASIC>
3.6909321494837655

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
59.81200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-4-hydroxynaphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

HMDB0243485
     RDKit          3D
7-Amino-4-hydroxy-2-naphthalenesulfonic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.8541   -1.7845    0.2817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -0.8644    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.4977    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127    1.3755   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    0.9304   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    1.8187   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    3.1820   -0.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327    1.3425   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.0122    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.5889    0.1534 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8171   -1.7673    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    0.5812    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.9359   -1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -0.8807    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -0.4233    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.2847    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -1.4704    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -2.7780   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    0.8481   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    2.4295   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    3.8599   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.0243   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626   -1.8121   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -1.9305    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -2.3570    0.3438 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
 15  5  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.772  -1.334   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.232   1.334   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       8.002  -0.000   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    6    7                                                       
CONECT    4    6    8                                                       
CONECT    5    8   10                                                       
CONECT    6    3    4    9                                                  
CONECT    7    1    3   11                                                  
CONECT    8    4    5   16                                                  
CONECT    9    2    6   10                                                  
CONECT   10    5    9   12                                                  
CONECT   11    7                                                            
CONECT   12   10                                                            
CONECT   13   16                                                            
CONECT   14   16                                                            
CONECT   15   16                                                            
CONECT   16    8   13   14   15                                             
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

COMPND    HMDB0243485
HETATM    1  N1  UNL     1      -3.854  -1.785   0.282  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.778  -0.864   0.182  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.987   0.498   0.035  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.913   1.375  -0.059  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.612   0.930  -0.011  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.432   1.819  -0.107  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.224   3.182  -0.254  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.733   1.342  -0.055  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.003  -0.012   0.091  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.652  -0.589   0.153  1.00  0.00           S  
HETATM   11  O2  UNL     1       3.817  -1.767   1.040  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.499   0.581   0.628  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.157  -0.936  -1.407  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.927  -0.881   0.185  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.379  -0.423   0.135  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.451  -1.285   0.228  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.772  -1.470   0.648  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.764  -2.778  -0.001  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.014   0.848  -0.003  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.158   2.429  -0.173  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.947   3.860  -0.327  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.562   2.024  -0.129  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.863  -1.812  -1.723  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.148  -1.930   0.298  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.284  -2.357   0.344  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   15
CONECT    6    7    8    8
CONECT    7   21
CONECT    8    9   22
CONECT    9   10   14   14
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   23
CONECT   14   15   24
CONECT   15   16   16
CONECT   16   25
END
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SMILES for HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

NC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O
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INCHI for HMDB0243485 (7-Amino-4-hydroxy-2-naphthalenesulfonic acid)

InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-Amino-4-hydroxy-2-naphthalenesulfonateGenerator
7-Amino-4-hydroxy-2-naphthalenesulphonateGenerator
7-Amino-4-hydroxy-2-naphthalenesulphonic acidGenerator
7-NH2-4-OH-2-NSAMeSH
7-amino-4-Hydroxy-2-naphthalenesulfonic acidMeSH
Chemical FormulaC10H9NO4S
Average Molecular Weight239.25
Monoisotopic Molecular Weight239.025228948
IUPAC Name7-amino-4-hydroxynaphthalene-2-sulfonic acid
Traditional Name7-amino-4-hydroxynaphthalene-2-sulfonic acid
CAS Registry NumberNot Available
SMILES
NC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
InChI KeyKYARBIJYVGJZLB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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 Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthol
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-0.71ALOGPS
logP0.79ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.81 m³·mol⁻¹ChemAxon
Polarizability22.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.82730932474
DeepCCS[M-H]-142.46930932474
DeepCCS[M-2H]-175.59130932474
DeepCCS[M+Na]+150.9230932474
AllCCS[M+H]+152.032859911
AllCCS[M+H-H2O]+148.032859911
AllCCS[M+NH4]+155.632859911
AllCCS[M+Na]+156.732859911
AllCCS[M-H]-146.232859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-146.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Amino-4-hydroxy-2-naphthalenesulfonic acidNC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O4272.2Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acidNC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O1918.6Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acidNC1=CC=C2C(O)=CC(=CC2=C1)S(O)(=O)=O2692.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(N)=CC=C122553.7Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(N)=CC=C122526.9Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #1C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(N)=CC=C123354.1Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C12743.0Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C12663.7Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C)=CC(S(=O)(=O)O)=CC2=C13212.1Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C12689.8Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C12569.1Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #3C[Si](C)(C)NC1=CC=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C13174.8Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C2C(O)=CC(S(=O)(=O)O)=CC2=C1)[Si](C)(C)C2681.7Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C2C(O)=CC(S(=O)(=O)O)=CC2=C1)[Si](C)(C)C2685.8Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TMS,isomer #4C[Si](C)(C)N(C1=CC=C2C(O)=CC(S(=O)(=O)O)=CC2=C1)[Si](C)(C)C3367.3Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C12698.1Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C12666.8Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=C12935.4Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122620.6Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122749.8Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #2C[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C123006.9Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC2=C12565.0Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC2=C12754.1Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TMS,isomer #3C[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC2=C12991.7Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,4TMS,isomer #1C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122582.8Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,4TMS,isomer #1C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122838.1Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,4TMS,isomer #1C[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C122814.0Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(N)=CC=C123060.0Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(N)=CC=C123067.1Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(N)=CC=C123386.7Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C13223.6Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C13130.2Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O)=CC2=C13300.1Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C13226.6Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C13113.5Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=CC=C2C(O)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C13219.0Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C2C(O)=CC(S(=O)(=O)O)=CC2=C1)[Si](C)(C)C(C)(C)C3165.9Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C2C(O)=CC(S(=O)(=O)O)=CC2=C1)[Si](C)(C)C(C)(C)C3165.4Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C1=CC=C2C(O)=CC(S(=O)(=O)O)=CC2=C1)[Si](C)(C)C(C)(C)C3345.7Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C13408.6Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C13480.4Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C2C(O[Si](C)(C)C(C)(C)C)=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=C13168.9Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123354.5Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123453.3Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O)=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123195.7Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=C13289.0Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=C13563.7Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(O)=C2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC2=C13138.3Standard polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123474.3Semi standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123886.0Standard non polar33892256
7-Amino-4-hydroxy-2-naphthalenesulfonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C123091.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-0590000000-3fd38e5f94d678aae90f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 10V, Positive-QTOFsplash10-006x-0090000000-defbef402d5d84c91a472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 20V, Positive-QTOFsplash10-0596-0690000000-f3a112fd16b721bc5fec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 40V, Positive-QTOFsplash10-001l-0900000000-1e36f5d5a70b8a0d4ad72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 10V, Negative-QTOFsplash10-000i-0090000000-2bf36a54e7ee599f79132016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 20V, Negative-QTOFsplash10-000i-2190000000-d408878811c1390b8b732016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 40V, Negative-QTOFsplash10-001i-9300000000-5af459360107523e87292016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 10V, Positive-QTOFsplash10-006x-0090000000-4326fc7bcee307ef06d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 20V, Positive-QTOFsplash10-0006-0390000000-451685d1591280c8b30b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 40V, Positive-QTOFsplash10-067l-1900000000-f653c774da9942296fef2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 10V, Negative-QTOFsplash10-000i-0090000000-018d5157e37bfecf82142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 20V, Negative-QTOFsplash10-000i-0090000000-018d5157e37bfecf82142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Amino-4-hydroxy-2-naphthalenesulfonic acid 40V, Negative-QTOFsplash10-0a4i-0910000000-dca1ae684192e69072c12021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID6606
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6868
PDB IDNot Available
ChEBI ID87316
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 ]