Ginkgoic acid (CHEM028027)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:10:13 UTC
Update Date2016-11-09 01:18:35 UTC
Accession NumberCHEM028027
Identification
Common NameGinkgoic acid
ClassSmall Molecule
DescriptionGinkgoic acid is found in cashew nut. Ginkgoic acid is a constituent of Ginkgo biloba (ginkgo) and minor constituent of cashew nut shell.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
GinkgoateGenerator
6-(8'e-Pentadecaenyl)salicylic acidChEMBL, HMDB
(8E)-Anacardic acidChEMBL, HMDB
6-(8'e-Pentadecaenyl)salicylateGenerator, HMDB
(8E)-AnacardateGenerator, HMDB
(Z)-2-Hydroxy-6-(8-pentadecenyl)benzoic acidHMDB
2-Hydroxy-6-(8-pentadecenyl)-(Z)-benzoic acidHMDB
2-Hydroxy-6-(8-pentadecenyl)benzoic acid, 9ciHMDB
6-(8-Pentadecenyl)salicylic acidHMDB
Ginkgolic acidHMDB
2-Hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoateGenerator
Chemical FormulaC22H34O3
Average Molecular Mass346.504 g/mol
Monoisotopic Mass346.251 g/mol
CAS Registry Number22910-60-7
IUPAC Name2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid
Traditional Name2-hydroxy-6-[(8E)-pentadec-8-en-1-yl]benzoic acid
SMILESCCCCCC\C=C\CCCCCCCC1=C(C(O)=O)C(O)=CC=C1
InChI IdentifierInChI=1S/C22H34O3/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/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7+
InChI KeyYXHVCZZLWZYHSA-BQYQJAHWSA-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 Solubility0.00029 g/LALOGPS
logP7.76ALOGPS
logP8.35ChemAxon
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 Count14ChemAxon
Refractivity105.87 m³·mol⁻¹ChemAxon
Polarizability43.12 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, Positivesplash10-00fr-5931000000-90429b94028ee75bc7adSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-004i-6401900000-d49889ad593a159f4d83Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-916d7928f2d75d795f26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-5819000000-af9cf4f01cee9064750cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-3920000000-209d8d5a1d764e134db9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0009000000-cff57ccd38e4be248082Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0019000000-a324ccbc39c3f52f32e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6t-1393000000-2ba142880c75e60c1a01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-b9c13fadd170dd9e818cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k92-5789000000-d169237228ed05893d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-069u-9400000000-d52ae4c4963ce8a5c534Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-0b0f39ec87e7a4ccbf49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udj-0119000000-f0fb72ab370df106869cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3961000000-82503fc9f2ef08cc503bSpectrum
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 IDHMDB0033897
FooDB IDFDB012092
Phenol Explorer IDNot Available
KNApSAcK IDC00002651
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4476443
ChEBI IDNot Available
PubChem Compound ID5317600
Kegg Compound IDC10794
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.