(3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] (CHEM027816)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:00:10 UTC
Update Date2016-11-09 01:18:32 UTC
Accession NumberCHEM027816
Identification
Common Name(3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside]
ClassSmall Molecule
Description(3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] is found in green vegetables. (3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside] is a constituent of the seeds of Dendrocalamus strictus (male bamboo).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC45H74O15
Average Molecular Mass855.060 g/mol
Monoisotopic Mass854.503 g/mol
CAS Registry Number243468-98-6
IUPAC Name2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
Traditional Name2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
SMILESCC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(COC2OCC(O)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C2O)CC1O
InChI IdentifierInChI=1S/C45H74O15/c1-40(2)16-23-22-8-9-28-42(5)12-11-29(49)41(3,4)27(42)10-13-44(28,7)43(22,6)14-15-45(23,17-30(40)50)21-58-37-33(53)35(25(47)19-55-37)60-39-34(54)36(26(48)20-57-39)59-38-32(52)31(51)24(46)18-56-38/h8,23-39,46-54H,9-21H2,1-7H3
InChI KeyPUHAZANIUBMAAJ-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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.1 g/LALOGPS
logP2ALOGPS
logP1.47ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.81ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area237.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity214.55 m³·mol⁻¹ChemAxon
Polarizability94.19 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g3-0000570690-8239972e805267180c67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-0200980610-b00e9838aec790db4fd5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-1401690410-a6286bf11d2fb708e61cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fe0-2233340390-1318948e6bb1f48a2106Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-1631390530-3a66abbf61b53082e587Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052p-8910460000-9e66f6f152d439203b86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0300130190-8257551b840f83b2caf8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kcr-4910120340-91db15501c7f027d9dadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0536-7900210100-a7d386de071567199a0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000100190-8df47387efc007874d14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05tf-0910380310-ae4d087a9512a8afb54bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-0950320010-fa1fb7893ca07b2c193aSpectrum
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 IDHMDB0033641
FooDB IDFDB011741
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131751469
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