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Showing metabocard for 2-Hydroxy-1-naphthaldehyde (HMDB0245141)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:14:32 UTC
Update Date2021-09-26 22:53:25 UTC
HMDB IDHMDB0245141
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxy-1-naphthaldehyde
Description2-Hydroxy-1-naphthaldehyde, also known as 1-formyl-2-naphthol or 2-naphthol 1-carboxaldehyde, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review a significant number of articles have been published on 2-Hydroxy-1-naphthaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxy-1-naphthaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxy-1-naphthaldehyde 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 HMDB0245141 (2-Hydroxy-1-naphthaldehyde)


  Mrv1572004191604112D          

 13 14  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
    1.4289    3.3000    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
    1.4289    2.4750    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
    0.7145    3.7125    0.0000 O   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
  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
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245141 (2-Hydroxy-1-naphthaldehyde)

HMDB0245141
     RDKit          3D
2-Hydroxy-1-naphthaldehyde
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5979    2.4746    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.0894    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.6670    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.2624    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    0.0433    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -1.6165   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9778   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -1.0288   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -1.3890   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -0.4466   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    0.8894   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.2450    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    0.2998    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.8699    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.8095    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -2.3558   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -3.0176   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -2.4593   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.7601   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.6311   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    2.2948    0.0474 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
  4  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  3  1  0
 13  8  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0245141 (2-Hydroxy-1-naphthaldehyde)


  Mrv1572004191604112D          

 13 14  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
    1.4289    3.3000    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
    1.4289    2.4750    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
    0.7145    3.7125    0.0000 O   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
  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
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  2  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245141

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=O)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H

> <INCHI_KEY>
NTCCNERMXRIPTR-UHFFFAOYSA-N

> <FORMULA>
C11H8O2

> <MOLECULAR_WEIGHT>
172.183

> <EXACT_MASS>
172.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.602761903625186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxynaphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.0216595956666668

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21063655114967

> <JCHEM_PKA_STRONGEST_BASIC>
-6.004054677492912

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.073100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxynaphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245141 (2-Hydroxy-1-naphthaldehyde)

HMDB0245141
     RDKit          3D
2-Hydroxy-1-naphthaldehyde
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.5979    2.4746    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    2.0894    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.6670    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -0.2624    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    0.0433    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -1.6165   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9778   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907   -1.0288   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -1.3890   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313   -0.4466   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    0.8894   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.2450    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    0.2998    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.8699    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.8095    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -2.3558   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -3.0176   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -2.4593   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.7601   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.6311   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    2.2948    0.0474 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
  4  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  3  1  0
 13  8  1  0
  2 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0245141 (2-Hydroxy-1-naphthaldehyde)

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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   11                                                       
CONECT    7   10   12                                                       
CONECT    8    3    5    9                                                  
CONECT    9    4    8   10                                                  
CONECT   10    7    9   11                                                  
CONECT   11    6   10   13                                                  
CONECT   12    7                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0245141 (2-Hydroxy-1-naphthaldehyde)

COMPND    HMDB0245141
HETATM    1  O1  UNL     1       2.598   2.475   0.170  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.388   2.089   0.118  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.093   0.667   0.058  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.120  -0.262   0.058  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.439   0.043   0.110  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.738  -1.616  -0.003  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.418  -1.978  -0.057  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.591  -1.029  -0.055  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.921  -1.389  -0.110  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.931  -0.447  -0.109  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.611   0.889  -0.051  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.259   1.245   0.004  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.257   0.300   0.003  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.668   2.870   0.123  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.003   0.809   0.155  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.518  -2.356  -0.004  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.160  -3.018  -0.102  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.125  -2.459  -0.155  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.968  -0.760  -0.152  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.400   1.631  -0.049  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.082   2.295   0.047  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4   13
CONECT    4    5    6
CONECT    5   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9    9   13
CONECT    9   10   18
CONECT   10   11   11   19
CONECT   11   12   20
CONECT   12   13   13   21
END
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SMILES for HMDB0245141 (2-Hydroxy-1-naphthaldehyde)

OC1=C(C=O)C2=CC=CC=C2C=C1
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INCHI for HMDB0245141 (2-Hydroxy-1-naphthaldehyde)

InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Formyl-2-naphtholChEBI
1-Hydroxy-2-naphthalenecarboxaldehydeChEBI
2-Hydroxy-1-naphthalaldehydeChEBI
2-Hydroxy-1-naphthalenecarboxaldehydeChEBI
2-Hydroxy-1-naphthylaldehydeChEBI
2-Naphthol 1-carboxaldehydeChEBI
beta-HydroxynaphthaldehydeChEBI
b-HydroxynaphthaldehydeGenerator
Β-hydroxynaphthaldehydeGenerator
2-Hydroxy-1-naphthaldehydeMeSH
Chemical FormulaC11H8O2
Average Molecular Weight172.183
Monoisotopic Molecular Weight172.052429498
IUPAC Name2-hydroxynaphthalene-1-carbaldehyde
Traditional Name2-hydroxynaphthalene-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
OC1=C(C=O)C2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H
InChI KeyNTCCNERMXRIPTR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 2-naphthol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aryl-aldehyde
  • Vinylogous acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
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
logP2.54ALOGPS
logP3.02ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.21ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.07 m³·mol⁻¹ChemAxon
Polarizability17.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.49930932474
DeepCCS[M-H]-132.94730932474
DeepCCS[M-2H]-168.60330932474
DeepCCS[M+Na]+143.6230932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.132859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-134.132859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-135.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-1-naphthaldehydeOC1=C(C=O)C2=CC=CC=C2C=C12575.4Standard polar33892256
2-Hydroxy-1-naphthaldehydeOC1=C(C=O)C2=CC=CC=C2C=C11668.0Standard non polar33892256
2-Hydroxy-1-naphthaldehydeOC1=C(C=O)C2=CC=CC=C2C=C11673.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-1-naphthaldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-0900000000-b0b88304772fce3703be2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-1-naphthaldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-1-naphthaldehyde GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-1-naphthaldehyde GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-f47364c24aa40d8c35da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 20V, Positive-QTOFsplash10-00di-0900000000-cc1430dfae3d57c7677a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 40V, Positive-QTOFsplash10-0006-2900000000-6ed4d60a33db6b577d342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-b5a94f6ab8639b9656e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 20V, Negative-QTOFsplash10-00di-0900000000-04c0c18de23fd3ddc9922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 40V, Negative-QTOFsplash10-00fu-1900000000-bad7d2e2a9da6efa8da92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 10V, Positive-QTOFsplash10-00di-0900000000-f587ecd66daa75f545f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 20V, Positive-QTOFsplash10-0aba-0900000000-8ff4bbd54ee8e82b14f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 40V, Positive-QTOFsplash10-0gdi-1900000000-3b2e5b5e1c23a3c045242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 10V, Negative-QTOFsplash10-00di-0900000000-81a0a30af35fa2432cd92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 20V, Negative-QTOFsplash10-006x-0900000000-57ef5f88aa856f21c9d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Hydroxy-1-naphthaldehyde 40V, Negative-QTOFsplash10-00kf-0900000000-96357426e6048be426952021-10-12Wishart 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 ID12291
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12819
PDB IDNot Available
ChEBI ID137369
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 ]