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Showing metabocard for 1-naphthoate (HMDB0304016)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:27:47 UTC
Update Date2021-09-24 06:27:47 UTC
HMDB IDHMDB0304016
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-naphthoate
Description1-naphthoate, also known as 1-naphthoic acid, is a member of the class of 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-naphthoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 1-naphthoate can be found in a number of food items such as coconut, mountain yam, broad bean, and kombu, which makes 1-naphthoate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304016 (1-naphthoate)

  Mrv1533005141521382D          

 13 14  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  2  7  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  CHG  1  13  -1
M  END
Download

3D MOL for HMDB0304016 (1-naphthoate)

HMDB0304016
     RDKit          3D
1-naphthoate
 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4381    2.1020   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.8855   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.3478   -0.5570 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4820   -0.0361   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.3903   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.2892   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.9189   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -0.6026   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.2394   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.0804   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.0288   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    1.6425   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    0.3383   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -1.7285   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -3.3410   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.7100   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -0.9971   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.3416   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    3.0679   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.4182   -0.8216 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  4  1  0
 13  8  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  CHG  1   3  -1
M  END
Download

3D SDF for HMDB0304016 (1-naphthoate)

  Mrv1533005141521382D          

 13 14  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  2  7  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
HMDB0304016

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)C1=CC=CC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1

> <INCHI_KEY>
LNETULKMXZVUST-UHFFFAOYSA-M

> <FORMULA>
C11H7O2

> <MOLECULAR_WEIGHT>
171.176

> <EXACT_MASS>
171.045153045

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.20114116187826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1-carboxylate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.620305480666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6324364588437397

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.601500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-naphthoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304016 (1-naphthoate)

HMDB0304016
     RDKit          3D
1-naphthoate
 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4381    2.1020   -0.7889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    0.8855   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.3478   -0.5570 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4820   -0.0361   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -1.3903   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -2.2892   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.9189   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -0.6026   -0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -0.2394   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.0804   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    2.0288   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    1.6425   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    0.3383   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -1.7285   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -3.3410   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.7100   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -0.9971   -0.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.3416   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    3.0679   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.4182   -0.8216 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  4  1  0
 13  8  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
M  CHG  1   3  -1
M  END
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PDB for HMDB0304016 (1-naphthoate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       0.000   1.540   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O-1
CONECT    1    2   12   13                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    1                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0304016 (1-naphthoate)

COMPND    HMDB0304016
HETATM    1  O1  UNL     1       2.438   2.102  -0.789  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.586   0.886  -0.623  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.886   0.348  -0.557  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.482  -0.036  -0.492  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.791  -1.390  -0.308  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.757  -2.289  -0.180  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.556  -1.919  -0.224  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.873  -0.603  -0.402  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.182  -0.239  -0.444  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.527   1.080  -0.623  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.537   2.029  -0.758  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.211   1.643  -0.712  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.154   0.338  -0.536  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.840  -1.729  -0.268  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.047  -3.341  -0.038  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.307  -2.710  -0.111  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.945  -0.997  -0.337  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.555   1.342  -0.653  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.784   3.068  -0.898  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.493   2.418  -0.822  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
END
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SMILES for HMDB0304016 (1-naphthoate)

[O-]C(=O)C1=CC=CC2=C1C=CC=C2
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INCHI for HMDB0304016 (1-naphthoate)

InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Naphthoate(1-)ChEBI
1-Naphthoic acid(1-)Generator
1-Naphthoic acidGenerator
Chemical FormulaC11H7O2
Average Molecular Weight171.176
Monoisotopic Molecular Weight171.045153045
IUPAC Namenaphthalene-1-carboxylate
Traditional Name1-naphthoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C1=CC=CC2=C1C=CC=C2
InChI Identifier
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1
InChI KeyLNETULKMXZVUST-UHFFFAOYSA-M
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
  • 1-naphthalenecarboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic anion
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-naphthoate 10V, Negative-QTOFsplash10-00fr-0900000000-464c57c96c68b8679c502019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-naphthoate 20V, Negative-QTOFsplash10-004i-0900000000-921bfe2209f5b02110bb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-naphthoate 40V, Negative-QTOFsplash10-004i-0900000000-0e2253fc66f317db11dc2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030251
KNApSAcK IDNot Available
Chemspider ID4226874
KEGG Compound IDNot Available
BioCyc IDCPD-7615
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5049265
PDB IDNot Available
ChEBI ID36298
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 ReferencesNot Available