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Showing metabocard for 2-Naphthaldehyde (HMDB0060349)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:55:34 UTC
Update Date2023-02-21 17:29:53 UTC
HMDB IDHMDB0060349
Secondary Accession Numbers
  • HMDB60349
Metabolite Identification
Common Name2-Naphthaldehyde
Description2-Naphthaldehyde, also known as 2-formylnaphthalene, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Naphthaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Naphthaldehyde exists in all living organisms, ranging from bacteria to humans. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060349 (2-Naphthaldehyde)

Structure #1
  Mrv0541 02241206572D          

 12 13  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
    2.1434    1.2375    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
    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
    2.1434    2.0625    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0060349 (2-Naphthaldehyde)

HMDB0060349
     RDKit          3D
2-Naphthaldehyde
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3764   -0.2095    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    0.5278    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.1026    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.1202   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -1.5342   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.7140   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.0954   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2347   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    0.9937    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.3407    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.5193    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.9145    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.4836    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.7467   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -2.5093   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.0502   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.4931   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    1.6524    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.2946    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.8778    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11  6  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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3D SDF for HMDB0060349 (2-Naphthaldehyde)

Structure #1
  Mrv0541 02241206572D          

 12 13  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
    2.1434    1.2375    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
    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
    2.1434    2.0625    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
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060349

> <DATABASE_NAME>
hmdb

> <SMILES>
O=CC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H

> <INCHI_KEY>
PJKVFARRVXDXAD-UHFFFAOYSA-N

> <FORMULA>
C11H8O

> <MOLECULAR_WEIGHT>
156.1806

> <EXACT_MASS>
156.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.826419865618895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalene-2-carbaldehyde

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.675224917333334

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.116831602854996

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.092200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-naphthaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0060349 (2-Naphthaldehyde)

HMDB0060349
     RDKit          3D
2-Naphthaldehyde
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3764   -0.2095    0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    0.5278    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541    0.1026    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -1.1202   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4681   -1.5342   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.7140   -0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -1.0954   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.2347   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056    0.9937    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    1.3407    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.5193    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.9145    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    1.4836    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.7467   -0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -2.5093   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -2.0502   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.4931   -0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    1.6524    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.2946    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753    1.8778    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  3  1  0
 11  6  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0060349 (2-Naphthaldehyde)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   11                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    9   11                                                       
CONECT    8    9   12                                                       
CONECT    9    5    7    8                                                  
CONECT   10    3    6   11                                                  
CONECT   11    4    7   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0060349 (2-Naphthaldehyde)

COMPND    HMDB0060349
HETATM    1  O1  UNL     1       4.376  -0.210   0.158  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.411   0.528   0.440  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.054   0.103   0.166  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.756  -1.120  -0.413  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.468  -1.534  -0.678  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.592  -0.714  -0.362  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.898  -1.095  -0.613  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.944  -0.235  -0.279  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.706   0.994   0.299  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.395   1.341   0.535  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.322   0.519   0.220  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.980   0.915   0.477  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.585   1.484   0.890  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.608  -1.747  -0.651  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.282  -2.509  -1.136  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.132  -2.050  -1.066  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.980  -0.493  -0.458  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.541   1.652   0.554  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.186   2.295   0.985  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.175   1.878   0.931  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   12
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   11
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11   19
CONECT   11   12   12
CONECT   12   20
END
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SMILES for HMDB0060349 (2-Naphthaldehyde)

O=CC1=CC2=CC=CC=C2C=C1
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INCHI for HMDB0060349 (2-Naphthaldehyde)

InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-FormylnaphthaleneChEBI
2-NaphthalenecarboxaldehydeChEBI
beta-FormylnaphthaleneChEBI
beta-NaphthaldehydeChEBI
b-FormylnaphthaleneGenerator
Β-formylnaphthaleneGenerator
b-NaphthaldehydeGenerator
Β-naphthaldehydeGenerator
Chemical FormulaC11H8O
Average Molecular Weight156.1806
Monoisotopic Molecular Weight156.057514878
IUPAC Namenaphthalene-2-carbaldehyde
Traditional Name2-naphthaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H
InChI KeyPJKVFARRVXDXAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aryl-aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aldehyde
  • 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
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDNot Available
KEGG Compound IDC14099
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6201
PDB IDNot Available
ChEBI ID52368
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Alcohol dehydrogenase class-3
General function:
Involved in zinc ion binding
Specific function:
Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
Gene Name:
ADH5
Uniprot ID:
P11766
Molecular weight:
39723.945
Reactions
(2-Naphthyl)methanol + NAD → 2-Naphthaldehyde + NADH + Hydrogen Iondetails