2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid (CHEM025063)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:06:51 UTC
Update Date2016-11-09 01:18:00 UTC
Accession NumberCHEM025063
Identification
Common Name2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid
ClassSmall Molecule
Description2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid is found in nuts. 2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid is a minor constituent of cashew nut shel
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoateGenerator
(8E11EHMDB
14E)-Anacardic acidHMDB
2-Hydroxy-6-(8,11,14-pentadecatrienyl)benzoic acid, 9ciHMDB
2-Hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoateHMDB
6-Nonadecyl salicylic acidHMDB
6-Pentadecylsalicylic acidHMDB
Anacardic acidHMDB
6-(8(Z),11(Z),14-Pentadecatrienyl)salicylic acidHMDB
6-(8,11,14-Pentadecatrienyl)salicylic acidHMDB
6-Pentadecyl salicylic acidHMDB
Chemical FormulaC22H30O3
Average Molecular Mass342.472 g/mol
Monoisotopic Mass342.219 g/mol
CAS Registry Number103904-73-0
IUPAC Name2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid
Traditional Name2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzoic acid
SMILESOC(=O)C1=C(CCCCCCC\C=C\C\C=C\CC=C)C=CC=C1O
InChI IdentifierInChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+
InChI KeyQUVGEKPNSCFQIR-AOSYACOCSA-N
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00024 g/LALOGPS
logP6.74ALOGPS
logP7.69ChemAxon
logS-6.2ALOGPS
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 Count13ChemAxon
Refractivity107.03 m³·mol⁻¹ChemAxon
Polarizability40.34 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v4l-2931000000-483bf7860b26299b7ee4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-4805900000-3df7a931b20269796e88Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1039000000-9bed7fdaec1729550f2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-7695000000-b35f3c76fc3ed103462eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-3920000000-684ca82fd119255828e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-0069000000-0c9dcbeee9813aed437eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0092000000-ca30f53549c5ead4b125Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1290000000-831515dadce6ef31f602Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0090000000-14f30e6e0f7229b22dffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05i0-3390000000-887a3e8e193f2189afbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ec-5930000000-1534609ba63901ef73e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0029000000-6876d40675e158582430Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1392000000-e51d6c9686b0e1b8d5feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2190000000-f773b3e306b3a407c185Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0031059
FooDB IDFDB003061
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4534900
ChEBI ID558148
PubChem Compound ID5388781
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.