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Showing NP-Card for 2-Hydroxy-6-(8-tridecenyl)benzoic acid (NP0335162)

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Record Information
Version2.0
Created at2024-09-11 00:13:36 UTC
Updated at2024-09-11 00:13:36 UTC
NP-MRD IDNP0335162
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hydroxy-6-(8-tridecenyl)benzoic acid
Description2-Hydroxy-6-(8-tridecenyl)benzoic acid, also known as 6-(8-tridecenyl)salicylic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. 2-Hydroxy-6-(8-tridecenyl)benzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Hydroxy-6-(8-tridecenyl)benzoic acid has been detected, but not quantified in, nuts. This could make 2-hydroxy-6-(8-tridecenyl)benzoic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)


  Mrv0541 05061310302D          

 23 23  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
M  END
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3D MOL for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

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3D SDF for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)

  Mrv0541 05061310302D          

 23 23  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-

> <INCHI_KEY>
NIHXXEQAKMXJMU-SREVYHEPSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.39935259924344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
7.463587114999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.364273310719781

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407335483007937

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287065354756558

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
96.66489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)
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PDB for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      14.671  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   15   16                                                       
CONECT   14   12   17                                                       
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   19                                                  
CONECT   18   16   19   21                                                  
CONECT   19   17   18   20                                                  
CONECT   20   19   22   23                                                  
CONECT   21   18                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

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3D PDB for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)
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SMILES for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)
CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1
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INCHI for NP0335162 (2-Hydroxy-6-(8-tridecenyl)benzoic acid)
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-
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View in JSmol
Synonyms
ValueSource
2-Hydroxy-6-(8-tridecenyl)benzoateGenerator
6-(8-Tridecenyl)salicylic acidHMDB
2-Hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoateGenerator
Chemical FormulaC20H30O3
Average Mass318.4504 Da
Monoisotopic Mass318.21949 Da
IUPAC Name2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid
Traditional Name2-hydroxy-6-[(7Z)-tridec-7-en-1-yl]benzoic acid
CAS Registry NumberNot Available
SMILES
CCCCC\C=C/CCCCCCC1=C(C(O)=O)C(O)=CC=C1
InChI Identifier
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-
InChI KeyNIHXXEQAKMXJMU-SREVYHEPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentSalicylic acids  
Alternative Parents
Substituents
  • Salicylic acid
    • 

  • Benzoic acid
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Vinylogous acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.87ALOGPS
logP7.46ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity96.66 m³·mol⁻¹ChemAxon
Polarizability38.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038521  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017904  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752388  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available