2-Hydroxy-6-pentadecylbenzoic acid (CHEM023363)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:00:15 UTC
Update Date2016-11-09 01:17:41 UTC
Accession NumberCHEM023363
Identification
Common Name2-Hydroxy-6-pentadecylbenzoic acid
ClassSmall Molecule
Description2-Hydroxy-6-pentadecylbenzoic acid is found in cashew nut. Synthesised by immature seeds of Ginkgo biloba (ginkgo).Chemically, anacardic acid is a mixture of several closely related organic compounds. Each consists of a salicylic acid substituted with an alkyl chain that has 15 or 17 carbon atoms; anacardic acid is a mixture of saturated and unsaturated molecules. The exact mixture depends on the species of the plant and the major component is C5:3 all-Z. (Wikipedia
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Anacardic acidKegg
AnacardateGenerator
2-Hydroxy-6-pentadecylbenzoateGenerator
(15:0)-Anacardic acidHMDB
2-Hydroxy-6-pentadecyl-benzoic acidHMDB
22:0-Anacardic acidHMDB
6-Pentadecylsalicylic acidHMDB, MeSH
Cyclogallipharic acidHMDB
Hydrogenated anacardic acidHMDB
Hydroginkgolic acidHMDB
6-(8(Z),11(Z),14-Pentadecatrienyl)salicylic acidMeSH, HMDB
6-(8,11,14-Pentadecatrienyl)salicylic acidMeSH, HMDB
6-Nonadecyl salicylic acidMeSH, HMDB
6-Pentadecyl salicylateGenerator
6-Pentadecyl salicylic acidMeSH
Chemical FormulaC22H36O3
Average Molecular Mass348.519 g/mol
Monoisotopic Mass348.266 g/mol
CAS Registry Number16611-84-0
IUPAC Name2-hydroxy-6-pentadecylbenzoic acid
Traditional Name6-pentadecylsalicylic acid
SMILESCCCCCCCCCCCCCCCC1=CC=CC(O)=C1C(O)=O
InChI IdentifierInChI=1S/C22H36O3/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/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
InChI KeyADFWQBGTDJIESE-UHFFFAOYSA-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 Descriptors
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 Solubility0.0003 g/LALOGPS
logP8.13ALOGPS
logP8.71ChemAxon
logS-6.1ALOGPS
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 Count15ChemAxon
Refractivity104.75 m³·mol⁻¹ChemAxon
Polarizability44.1 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, Positivesplash10-0kg6-9851000000-887108bb0e342a56154eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-7301900000-419c615492dba57d7159Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - DI-ESI-qTof , Negativesplash10-0udi-0009000000-da505a02129f0ac0b646Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-c0a083f9713cff85db0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9t-4719000000-5c3242e23bf73c7227c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-4930000000-9414d264add0557b9711Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0009000000-5ec726d0f1d9eaa187f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-6ac5e9ccc4e53cbfb56aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-0595000000-d3caf3857dc842b52ceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-44b45e6456642b118969Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1109000000-5d446dc12594c34090aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tg-3962000000-3e16e258a3cae1089bd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-65c5edd2475dc0270ca4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f72-2928000000-7ec2a780e9367980d864Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5l-9500000000-f1cc7843aae6e13b484dSpectrum
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 IDHMDB0029683
FooDB IDFDB000869
Phenol Explorer IDNot Available
KNApSAcK IDC00002635
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID146579
ChEBI IDNot Available
PubChem Compound ID167551
Kegg Compound IDC10759
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.