Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:12:36 UTC
Update Date2022-03-07 02:54:26 UTC
HMDB IDHMDB0035257
Secondary Accession Numbers
  • HMDB35257
Metabolite Identification
Common NameMethyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate
DescriptionMethyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate.
Structure
Data?1563862690
Synonyms
ValueSource
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-Oic acidGenerator
Methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylic acidHMDB
Chemical FormulaC31H48O4
Average Molecular Weight484.7104
Monoisotopic Molecular Weight484.355260024
IUPAC Namemethyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate
Traditional Namemethyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylate
CAS Registry Number98063-17-3
SMILES
COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1
InChI Identifier
InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3
InChI KeyYAXQAGGRDUKRGH-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
  • Steroid
  • Cyclic alcohol
  • Methyl ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point247 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP5.59ALOGPS
logP5.05ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity141.02 m³·mol⁻¹ChemAxon
Polarizability57.3 ųChemAxon
Number of Rings5ChemAxon
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]+211.60631661259
DarkChem[M-H]-204.95931661259
DeepCCS[M-2H]-253.30130932474
DeepCCS[M+Na]+228.74630932474
AllCCS[M+H]+222.132859911
AllCCS[M+H-H2O]+220.632859911
AllCCS[M+NH4]+223.632859911
AllCCS[M+Na]+224.032859911
AllCCS[M-H]-215.432859911
AllCCS[M+Na-2H]-217.732859911
AllCCS[M+HCOO]-220.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oateCOC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C13369.6Standard polar33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oateCOC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C13557.6Standard non polar33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oateCOC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C13973.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TMS,isomer #1COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C)C(C)(CO)C2CCC13C3775.1Semi standard non polar33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TMS,isomer #2COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O)C(C)(CO[Si](C)(C)C)C2CCC13C3750.5Semi standard non polar33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,2TMS,isomer #1COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C2CCC13C3747.3Semi standard non polar33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TBDMS,isomer #1COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C2CCC13C3988.1Semi standard non polar33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,1TBDMS,isomer #2COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C3978.0Semi standard non polar33892256
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate,2TBDMS,isomer #1COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)C=CC1C2(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C2CCC13C4194.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate GC-MS (Non-derivatized) - 70eV, Positivesplash10-066r-0005900000-1b6311b01f4400f201102017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate GC-MS (2 TMS) - 70eV, Positivesplash10-03di-1001049000-191b2e3c0a005fcc09392017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 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 - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Positive-QTOFsplash10-014r-0000900000-ffe62f32abf3ec80c87a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Positive-QTOFsplash10-014s-0001900000-3ea29a66a47b117e845b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Positive-QTOFsplash10-0ap0-1136900000-60b34f0096eb2d99418d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Negative-QTOFsplash10-001i-0000900000-5f2b965687b0b88bc3fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Negative-QTOFsplash10-0uyr-0000900000-bd452fcb99e6a7f1c5a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Negative-QTOFsplash10-007c-1001900000-92f9d85cdee2cdba20bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Positive-QTOFsplash10-00kr-0000900000-271286a14c8d12250e6f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Positive-QTOFsplash10-014i-0114900000-b20abd8195cc8d2940e22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Positive-QTOFsplash10-014i-2923100000-38ed9588eb9b1a2cdabe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 10V, Negative-QTOFsplash10-001i-0000900000-00e3c5ea66f1dd5bb8ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 20V, Negative-QTOFsplash10-001i-0000900000-cb328836abd3578ea0d92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate 40V, Negative-QTOFsplash10-001i-0000900000-e6e5c2e1185c05bacad52021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB013918
KNApSAcK IDNot Available
Chemspider ID35013885
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751692
PDB IDNot Available
ChEBI ID168651
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.