Showing metabocard for 1-Naphthoic acid (MMDBc0050871)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 20:09:00 UTC
Update Date2022-09-01 02:18:00 UTC
Metabolite IDMMDBc0050871
Metabolite Identification
Common Name1-Naphthoic acid
Description1-naphthoic acid, also known as a-naphthoate, 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-naphthoic acid is a weakly acidic compound (based on its pKa). 1-naphthoic acid exists in all living organisms, ranging from bacteria to humans. A naphthoic acid carrying a carboxy group at position 1.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4808c638>


  Mrv0541 09021314572D          

 13 14  0  0  0  0            999 V2000
    5.9675   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4808c638>

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3D SDF for #<Metabolite:0x00007fdb4808c638>

  Mrv0541 09021314572D          

 13 14  0  0  0  0            999 V2000
    5.9675   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1109   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9675   -4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -4.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0050871

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C1=C2C=CC=CC2=CC=C1

> <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)

> <INCHI_KEY>
LNETULKMXZVUST-UHFFFAOYSA-N

> <FORMULA>
C11H8O2

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.6649257480261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.620305480666667

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6324364588437397

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
49.76440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4808c638>
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PDB for #<Metabolite:0x00007fdb4808c638>
HEADER    PROTEIN                                 02-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-13         0                                  
HETATM    1  C   UNK     0      11.139  -6.725   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.806  -5.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.806  -4.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.473  -5.955   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.473  -4.415   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.139  -3.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.807  -6.725   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.140  -5.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.140  -4.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.807  -3.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.139  -8.265   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.473  -9.035   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.806  -9.035   0.000  0.00  0.00           O+0
CONECT    1    2    4   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    3                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for #<Metabolite:0x00007fdb4808c638>
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SMILES for #<Metabolite:0x00007fdb4808c638>
OC(=O)C1=C2C=CC=CC2=CC=C1
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INCHI for #<Metabolite:0x00007fdb4808c638>
InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)
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Synonyms
ValueSource
1-CarboxynaphthaleneChEBI
1-Naphthalenecarboxylic acidChEBI
alpha-Naphthoic acidChEBI
1-NaphthalenecarboxylateGenerator
a-NaphthoateGenerator
a-Naphthoic acidGenerator
alpha-NaphthoateGenerator
Α-naphthoateGenerator
Α-naphthoic acidGenerator
1-NaphthoateGenerator
Naphthoic acidMeSH
1-Naphthoic acid, calcium saltMeSH
1-Naphthoic acid, sodium saltMeSH
Molecular FormulaC11H8O2
Average Mass172.18
Monoisotopic Mass172.0524295
IUPAC Namenaphthalene-1-carboxylic acid
Traditional Namenaphthoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C2C=CC=CC2=CC=C1
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)
InChI KeyLNETULKMXZVUST-UHFFFAOYSA-N