Ganoderic acid C1 (CHEM029528)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:13:29 UTC
Update Date2016-11-09 01:18:54 UTC
Accession NumberCHEM029528
Identification
Common NameGanoderic acid C1
ClassSmall Molecule
DescriptionConstituent of Ganoderma lucidum (reishi). Ganoderic acid C1 is found in mushrooms.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ganoderate C1Generator
7-Hydroxy-3,11,15,23-tetraoxo-(7beta,25R)-lanost-8-en-26-Oic acidHMDB
7-Hydroxy-3,11,15,23-tetraoxolanost-8-en-26-Oic acidHMDB
7beta-Hydroxy-3,11,15,23-tetraoxo-5alpha-lanost-8-en-26-Oic acidHMDB
Ganoderic acid CHMDB
6-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoateGenerator
Ganoderic acid DMeSH
Chemical FormulaC30H42O7
Average Molecular Mass514.650 g/mol
Monoisotopic Mass514.293 g/mol
CAS Registry Number95311-97-0
IUPAC Name6-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid
Traditional Name6-{9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methyl-4-oxoheptanoic acid
SMILESCC(CC(=O)CC(C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI IdentifierInChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,32H,8-14H2,1-7H3,(H,36,37)
InChI KeyYTVGSCZIHGRVAV-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
  • Hydroxy bile acid, alcohol, or derivatives
  • Monohydroxy bile acid, alcohol, or derivatives
  • 23-oxosteroid
  • Bile acid, alcohol, or derivatives
  • Steroid acid
  • 3-oxosteroid
  • Hydroxysteroid
  • 7-hydroxysteroid
  • Oxosteroid
  • 15-oxosteroid
  • 11-oxosteroid
  • Steroid
  • Medium-chain keto acid
  • Gamma-keto acid
  • Cyclohexenone
  • Keto acid
  • Secondary alcohol
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • 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 Solubility0.0064 g/LALOGPS
logP3.74ALOGPS
logP3.87ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area125.81 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.11 m³·mol⁻¹ChemAxon
Polarizability55.22 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, Positivesplash10-000j-2215900000-f1eab40fae93dc1bd971Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0006-4101329000-ae1cf55f6aee4903a20dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00mk-0000920000-0ec68bf102a86157a683Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002b-2001900000-9e9d954175b1a387db30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ftg-6103900000-cbdacccfcee488cffe80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000590000-c73716e6dfbd73073f92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02mi-7101930000-4ee7d5002fcde3c7ea78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pi3-9012600000-8616c3f6fad411d34443Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0000690000-39e7522ed715a318e2a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2009420000-cb6d5a404df2afd7c175Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00li-2009600000-85ef9943d8e27e613062Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014s-0209520000-a426795897571fe54f9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00li-6609210000-5e7de86ca63bdd942033Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4109000000-a005d00f5343a94b3a2eSpectrum
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 IDHMDB0035627
FooDB IDFDB014333
Phenol Explorer IDNot Available
KNApSAcK IDC00023822
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID14109405
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM