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Showing Compound Ganoderic acid Mg (FDB014808)

Record Information
Version1.0
Creation date2010-04-08 22:11:29 UTC
Update date2019-11-26 03:10:47 UTC
Primary IDFDB014808
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGanoderic acid Mg
DescriptionGanoderic acid Mg, also known as ganoderate MG, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ganoderic acid Mg.
CAS Number110042-11-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0013 g/LALOGPS
logP5.55ALOGPS
logP4.65ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)4.42ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity163.94 m³·mol⁻¹ChemAxon
Polarizability69.23 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC35H54O8
IUPAC name(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-12-hydroxy-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
InChI IdentifierInChI=1S/C35H54O8/c1-19(31(39)40)11-12-25(42-21(3)36)20(2)24-17-28(38)35(9)30-23(13-16-34(24,35)8)33(7)15-14-29(43-22(4)37)32(5,6)27(33)18-26(30)41-10/h11,20,24-29,38H,12-18H2,1-10H3,(H,39,40)/b19-11+
InChI KeySSISLAMFCZQHEH-YBFXNURJSA-N
Isomeric SMILESCOC1CC2C(C)(C)C(CCC2(C)C2=C1C1(C)C(O)CC(C(C)C(C\C=C(/C)C(O)=O)OC(C)=O)C1(C)CC2)OC(C)=O
Average Molecular Weight602.7985
Monoisotopic Molecular Weight602.381868704
Classification
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
  • Bile acid, alcohol, or derivatives
  • Steroid ester
  • Steroid acid
  • 15-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Tricarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Route of exposure:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGanoderic acid Mg, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f6x-1001390000-6a5e5cd5b08067bfe700Spectrum
Predicted GC-MSGanoderic acid Mg, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0cmi-3000339000-f36e629722e1fcca82d1Spectrum
Predicted GC-MSGanoderic acid Mg, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGanoderic acid Mg, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGanoderic acid Mg, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGanoderic acid Mg, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGanoderic acid Mg, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGanoderic acid Mg, "Ganoderic acid Mg,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gw3-0000091000-d652a133c85529c89b262016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01rf-0000190000-1c401d0397d7985c88742016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xs-0100690000-2cf6a2739435c4b07b1f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfu-1000094000-f41a9412e9ec6f7d50c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-1000090000-87086edbadcb18013e4d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-4000190000-5112d55a61109d6aa4282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0200930000-7cf771fe22cf0b7f10d32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01tj-0500690000-bdafbf16ce0d807009902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ik9-4901000000-88e8eb32dbea87e62b5a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000101000-59f8d0035a5fa82c26522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000143000-ed3657657592673216762021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9700010000-a4e63aad65e7ea259c392021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35999
CRC / DFC (Dictionary of Food Compounds) IDJVS37-L:JWG25-F
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023838
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference