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Showing Compound (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid (FDB020600)

Record Information
Version1.0
Creation date2010-04-08 22:15:08 UTC
Update date2019-11-26 03:19:11 UTC
Primary IDFDB020600
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid
Description(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid 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 (3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(3b,19a)-3,19,23,24-Tetrahydroxy-12-oleanen-28-OateGenerator
(3b,19a)-3,19,23,24-Tetrahydroxy-12-oleanen-28-Oic acidGenerator
(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-OateGenerator
(3Β,19α)-3,19,23,24-tetrahydroxy-12-oleanen-28-OateGenerator
(3Β,19α)-3,19,23,24-tetrahydroxy-12-oleanen-28-Oic acidGenerator
1,10-Dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.65ALOGPS
logP2.88ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity138.61 m³·mol⁻¹ChemAxon
Polarizability57.62 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC30H48O6
IUPAC name1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChI IdentifierInChI=1S/C30H48O6/c1-25(2)12-14-29(24(35)36)15-13-27(4)18(22(29)23(25)34)6-7-19-26(3)10-9-21(33)30(16-31,17-32)20(26)8-11-28(19,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)
InChI KeySWKIMTSJFCDAEL-UHFFFAOYSA-N
Isomeric SMILESCC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(CO)(CO)C5CCC34C)C2C1O)C(O)=O
Average Molecular Weight504.6985
Monoisotopic Molecular Weight504.345089268
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
  • Steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.39%; H 9.59%; O 19.02%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002r-1007900000-a2c3d056b1023402cbdeSpectrum
Predicted GC-MS(3beta,19alpha)-3,19,23,24-Tetrahydroxy-12-oleanen-28-oic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-1003019000-b5a238da751f1551f000Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kr-0000910000-e857a10c7a0b42c4b1d42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0001900000-91cc8b69441c6ff5fe312017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-2115900000-f8d4db596574c86d9f3c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-0000960000-997e83c87d3dceabc54b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0000910000-ad6a839a55d7d84c43de2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-1000900000-7dfadf52b36f1c4f83892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000090000-0ac24b9167c1f1bdf7db2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05i0-0000900000-c904711d308886db55742021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0000900000-6b4bebeced1609c74b122021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000690000-799baad269f1a4ecd44b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-0101910000-8eeb77603d7414c27b962021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-3907400000-8b407bde1f935eb6c2c92021-09-24View 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 IDHMDB40784
CRC / DFC (Dictionary of Food Compounds) IDMVH10-C:MVH11-D
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
FoodReference
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