Ganosporeric acid A (CHEM027298)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:37:55 UTC
Update Date2016-11-09 01:18:26 UTC
Accession NumberCHEM027298
Identification
Common NameGanosporeric acid A
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ganosporerate aGenerator
3,7,11,12,15,23-Hexanoxo-5 alpha-lanosta-8-en-26-Oic acidMeSH
3,7,11,12,15,13-Hexaoxolanost-8-en-26-Oic acidHMDB
3,7,11,12,15,23-hexanoxo-5alpha-Lanosta-8-en-26-Oic acidHMDB
3,7,11,12,15,23-hexaoxo-(25R)-Lanost-8-en-26-Oic acidHMDB
2-Methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoateGenerator
Ganosporeric acid aMeSH
Chemical FormulaC30H38O8
Average Molecular Mass526.618 g/mol
Monoisotopic Mass526.257 g/mol
CAS Registry Number135357-25-4
IUPAC Name2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid
Traditional Name2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid
SMILESCC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
InChI IdentifierInChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)
InChI KeyAKWNYHCILPEENZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 23-oxosteroid
  • Bile acid, alcohol, or derivatives
  • Steroid acid
  • 14-alpha-methylsteroid
  • 7-oxosteroid
  • Oxosteroid
  • 12-oxosteroid
  • 15-oxosteroid
  • 11-oxosteroid
  • 3-oxosteroid
  • Steroid
  • Medium-chain keto acid
  • Gamma-keto acid
  • Cyclohexenone
  • Keto acid
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility0.0098 g/LALOGPS
logP3.52ALOGPS
logP4.79ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area139.72 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.08 m³·mol⁻¹ChemAxon
Polarizability55.49 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-2002910000-cf20a99552ccb1ce1aa5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00ei-3101390000-f34650594ddd2d97f906Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-1100690000-2eb69b789b44408d04feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p6-2001910000-a70ef5a913915093123bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ug4-7401900000-5eac7d5e6b301ee6afdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000290000-8a505d2e13ece5c11fa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05e9-9200760000-7a22fccf0b6241bdfdfeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aos-9011710000-dde23dfc523d67b8e89fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000390000-d91fd3bbf640d456b3b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3006920000-eedeb6d0ae99780060f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-2006900000-387c8a3494733c4bbf75Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fbc-0009530000-f2a6ce54a4bb93e655caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02di-2209510000-dcf3458e9519769491e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02g6-9504100000-1e4afc3717183b9851a2Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID116501
ChEBI ID168325
PubChem Compound ID131872
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available