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Showing metabocard for 1-Hydroxy-2-naphthoic acid (HMDB0243892)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:06:37 UTC
Update Date2021-09-26 22:51:14 UTC
HMDB IDHMDB0243892
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Hydroxy-2-naphthoic acid
Description1-hydroxy-2-naphthoic acid, also known as 1-naphthol-2-carboxylic acid or 2-carboxy-1-naphthol, belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1-hydroxy-2-naphthoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-hydroxy-2-naphthoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hydroxy-2-naphthoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hydroxy-2-naphthoic 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 HMDB0243892 (1-Hydroxy-2-naphthoic acid)


  Mrv0541 05031420022D          

 14 15  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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243892 (1-Hydroxy-2-naphthoic acid)

HMDB0243892
     RDKit          3D
1-Hydroxy-2-naphthoic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.7633    1.5535   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.4435   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -0.6777   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    0.5178   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    1.7677   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.8807   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7584    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.8748    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.2407    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.4678    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.5935    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.4837   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.5825   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.8737   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.0081    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    2.6752   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    2.8350   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.8580    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.1820    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.3705    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -2.5682    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -2.1163   -0.1490 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  4  1  0
 12  7  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0243892 (1-Hydroxy-2-naphthoic acid)


  Mrv0541 05031420022D          

 14 15  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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243892

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(O)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)

> <INCHI_KEY>
SJJCQDRGABAVBB-UHFFFAOYSA-N

> <FORMULA>
C11H8O3

> <MOLECULAR_WEIGHT>
188.1794

> <EXACT_MASS>
188.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.667900000023636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxynaphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.9667401589999995

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.30218256948244

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7015777762077717

> <JCHEM_PKA_STRONGEST_BASIC>
-6.406277316213726

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.74530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-naphthoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243892 (1-Hydroxy-2-naphthoic acid)

HMDB0243892
     RDKit          3D
1-Hydroxy-2-naphthoic acid
 22 23  0  0  0  0  0  0  0  0999 V2000
    3.7633    1.5535   -0.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    0.4435   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -0.6777   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    0.5178   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    1.7677   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    1.8807   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118    0.7584    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    0.8748    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.2407    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7095   -1.4678    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.5935    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371   -0.4837   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -0.5825   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -1.8737   -0.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.0081    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    2.6752   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    2.8350   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.8580    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036   -0.1820    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052   -2.3705    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -2.5682    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -2.1163   -0.1490 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  4  1  0
 12  7  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 14 22  1  0
M  END
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PDB for HMDB0243892 (1-Hydroxy-2-naphthoic acid)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    7   10                                                  
CONECT    9    6   10   11                                                  
CONECT   10    8    9   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0243892 (1-Hydroxy-2-naphthoic acid)

COMPND    HMDB0243892
HETATM    1  O1  UNL     1       3.763   1.554  -0.242  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.124   0.443  -0.203  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.903  -0.678  -0.241  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.686   0.518  -0.127  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.045   1.768  -0.098  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.318   1.881  -0.026  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.112   0.758   0.021  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.508   0.875   0.095  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.318  -0.241   0.142  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.710  -1.468   0.115  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.339  -1.593   0.042  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.537  -0.484  -0.005  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.868  -0.583  -0.079  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.342  -1.874  -0.100  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.494  -1.008   0.508  1.00  0.00           H  
HETATM   16  H2  UNL     1       1.664   2.675  -0.134  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.835   2.835  -0.002  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.943   1.858   0.114  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.404  -0.182   0.200  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.305  -2.371   0.150  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.850  -2.568   0.020  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.288  -2.116  -0.149  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5   13
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   12
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   12   21
CONECT   12   13   13
CONECT   13   14
CONECT   14   22
END
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SMILES for HMDB0243892 (1-Hydroxy-2-naphthoic acid)

OC(=O)C1=C(O)C2=CC=CC=C2C=C1
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INCHI for HMDB0243892 (1-Hydroxy-2-naphthoic acid)

InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2-naphthalenecarboxylic acidChEBI
1-Naphthol-2-carboxylic acidChEBI
2-Carboxy-1-naphtholChEBI
1-Hydroxy-2-naphthalenecarboxylateGenerator
1-Naphthol-2-carboxylateGenerator
1-Hydroxy-2-naphthoateGenerator
1-Hydroxy-2-naphthoic acid, monosodium saltMeSH
Chemical FormulaC11H8O3
Average Molecular Weight188.1794
Monoisotopic Molecular Weight188.047344122
IUPAC Name1-hydroxynaphthalene-2-carboxylic acid
Traditional Name1-hydroxy-2-naphthoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
InChI KeySJJCQDRGABAVBB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • 1-naphthol
  • Salicylic acid or derivatives
  • Hydroxybenzoic acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Vinylogous acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP3.23ALOGPS
logP2.97ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)2.7ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.75 m³·mol⁻¹ChemAxon
Polarizability18.67 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]+141.36830932474
DeepCCS[M-H]-138.97230932474
DeepCCS[M-2H]-172.93730932474
DeepCCS[M+Na]+147.4530932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-138.632859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-138.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Hydroxy-2-naphthoic acidOC(=O)C1=C(O)C2=CC=CC=C2C=C13195.9Standard polar33892256
1-Hydroxy-2-naphthoic acidOC(=O)C1=C(O)C2=CC=CC=C2C=C11716.7Standard non polar33892256
1-Hydroxy-2-naphthoic acidOC(=O)C1=C(O)C2=CC=CC=C2C=C11852.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01w0-0900000000-8d7c47b131bc02cf29ee2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Hydroxy-2-naphthoic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 40V, Negative-QTOFsplash10-00kf-1900000000-5190c80eaaa9c02c9c5f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 20V, Negative-QTOFsplash10-0006-0900000000-6f62480c566016f6505e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 10V, Negative-QTOFsplash10-000f-0900000000-9d13ae36584d442715712021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 10V, Positive-QTOFsplash10-00di-0900000000-5d751fd220bc5d0221692021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 20V, Positive-QTOFsplash10-00xu-0900000000-495e082949aea7b209cb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 35V, Negative-QTOFsplash10-0006-0900000000-8b69944596c1a90b3e6a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 40V, Positive-QTOFsplash10-014i-3900000000-51bf6f46aa992a77e29b2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 10V, Positive-QTOFsplash10-0079-0900000000-08c1d9367d4f78145d842019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 20V, Positive-QTOFsplash10-00di-0900000000-1a886a08fe06124dbd5a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 40V, Positive-QTOFsplash10-0ukc-1900000000-6dba1ba762d583c0a8ef2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 10V, Negative-QTOFsplash10-000l-0900000000-b0346655642877a9429f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 20V, Negative-QTOFsplash10-0006-0900000000-115701050b38d54a08aa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 40V, Negative-QTOFsplash10-0006-0900000000-fb93c8ac8d993683e4f92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 10V, Positive-QTOFsplash10-00di-0900000000-9107620e975ca23ebb8c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 20V, Positive-QTOFsplash10-00di-0900000000-b8c16a6d6f95c89f9e962021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 40V, Positive-QTOFsplash10-006x-1900000000-0ed0a5bbd991388d564f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 10V, Negative-QTOFsplash10-0006-0900000000-040bbedf2e8b585a57df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 20V, Negative-QTOFsplash10-0006-0900000000-c9134605fb528520b1442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Hydroxy-2-naphthoic acid 40V, Negative-QTOFsplash10-00kf-0900000000-96be0ecef8c34ac5e10a2021-10-12Wishart 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 ID6583
KEGG Compound IDC03203
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6844
PDB IDNot Available
ChEBI ID36108
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1154481
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 ]