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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:02:01 UTC
Update Date2022-03-07 02:54:21 UTC
HMDB IDHMDB0035090
Secondary Accession Numbers
  • HMDB35090
Metabolite Identification
Common NameGanoderic acid Y
DescriptionGanoderic acid Y, also known as ganoderate y, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid Y is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862663
Synonyms
ValueSource
Ganoderate yGenerator
3beta-Hydroxy-5alpha-lanosta-7,9(11),24-trien-26-Oic acidHMDB
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoateGenerator
Ganoderic acid yMeSH
Chemical FormulaC30H46O3
Average Molecular Weight454.6844
Monoisotopic Molecular Weight454.344695338
IUPAC Name(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid
Traditional Name(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl}-2-methylhept-2-enoic acid
CAS Registry Number86377-52-8
SMILES
CC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C
InChI Identifier
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24-25,31H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+
InChI KeyHUTCYUJPLOTDMX-KEBDBYFISA-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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.001 g/LALOGPS
logP7.3ALOGPS
logP6.54ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.85ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity137.38 m³·mol⁻¹ChemAxon
Polarizability54.74 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+205.40831661259
DarkChem[M-H]-205.72931661259
DeepCCS[M-2H]-242.48230932474
DeepCCS[M+Na]+217.7130932474
AllCCS[M+H]+217.432859911
AllCCS[M+H-H2O]+215.632859911
AllCCS[M+NH4]+219.132859911
AllCCS[M+Na]+219.632859911
AllCCS[M-H]-217.132859911
AllCCS[M+Na-2H]-219.332859911
AllCCS[M+HCOO]-221.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ganoderic acid YCC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C4744.2Standard polar33892256
Ganoderic acid YCC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C3467.4Standard non polar33892256
Ganoderic acid YCC(CC\C=C(/C)C(O)=O)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C3792.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ganoderic acid Y,1TMS,isomer #1C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C3673.2Semi standard non polar33892256
Ganoderic acid Y,1TMS,isomer #2C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O3789.8Semi standard non polar33892256
Ganoderic acid Y,2TMS,isomer #1C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C3605.0Semi standard non polar33892256
Ganoderic acid Y,1TBDMS,isomer #1C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C3911.6Semi standard non polar33892256
Ganoderic acid Y,1TBDMS,isomer #2C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O4010.8Semi standard non polar33892256
Ganoderic acid Y,2TBDMS,isomer #1C/C(=C\CCC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O[Si](C)(C)C(C)(C)C)C4(C)C)C3=CCC12C)C(=O)O[Si](C)(C)C(C)(C)C4071.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid Y GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-0014900000-316e11d3d22f3a49567a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid Y GC-MS (2 TMS) - 70eV, Positivesplash10-001i-1011290000-a608f112db4510a64fa02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ganoderic acid Y GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 10V, Positive-QTOFsplash10-0a4r-0002900000-bcdf962c8d484cb4d57f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 20V, Positive-QTOFsplash10-06sc-1009400000-df98b162c8909918f9b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 40V, Positive-QTOFsplash10-0f7c-2129000000-4ae61975fe4b8733659c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 10V, Negative-QTOFsplash10-0udi-0000900000-c94715b406cfd3b5d1f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 20V, Negative-QTOFsplash10-0zfu-0003900000-7987f69a8d7c347152132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 40V, Negative-QTOFsplash10-0006-6009600000-1b8408093dad1ae4b07c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 10V, Positive-QTOFsplash10-0002-9104200000-2341b1af3444db6ce5162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 20V, Positive-QTOFsplash10-0002-9025100000-08d4b669508f600cb4c02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 40V, Positive-QTOFsplash10-0a4l-9324000000-58dccfe0dc4097c107682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 10V, Negative-QTOFsplash10-0zfr-0000900000-730190e33a0555ec49612021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 20V, Negative-QTOFsplash10-0a59-0009700000-dab54a8f7509e94756312021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ganoderic acid Y 40V, Negative-QTOFsplash10-052f-2009400000-af7a39a30812d315cc662021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013719
KNApSAcK IDC00023853
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14325168
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  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. [PubMed:16902246 ]
  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. [PubMed:17374880 ]
  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. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.