Momordin B (CHEM026072)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 22:46:12 UTC
Update Date2016-11-09 01:18:12 UTC
Accession NumberCHEM026072
Identification
Common NameMomordin B
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-O-(beta-D-Glucopyranuronosyl)oleanolic acidChEBI
Calenduloside eChEBI
Glycoside ST-eChEBI
Momordin ibChEBI
Oleanoic acid 3-O-glucuronideChEBI
Oleanolic acid 3-O-glucuronideChEBI
Polysciasaponin P7ChEBI
Silphioside FChEBI
3-O-(b-D-Glucopyranuronosyl)oleanolateGenerator
3-O-(b-D-Glucopyranuronosyl)oleanolic acidGenerator
3-O-(beta-D-Glucopyranuronosyl)oleanolateGenerator
3-O-(Β-D-glucopyranuronosyl)oleanolateGenerator
3-O-(Β-D-glucopyranuronosyl)oleanolic acidGenerator
Oleanoate 3-O-glucuronideGenerator
Oleanolate 3-O-glucuronideGenerator
Oleanolate 3-O-b-D-glucosiduronateGenerator
Oleanolate 3-O-beta-D-glucosiduronateGenerator
Oleanolate 3-O-β-D-glucosiduronateGenerator
Oleanolic acid 3-O-b-D-glucosiduronic acidGenerator
Oleanolic acid 3-O-β-D-glucosiduronic acidGenerator
Monoglucuronide FMeSH
Oleanolic acid 3-O-monoglucuronideMeSH
Oleanolic acid 3-O-monoglucuronide, (beta-D)-isomerMeSH
Chemical FormulaC36H56O9
Average Molecular Mass632.835 g/mol
Monoisotopic Mass632.392 g/mol
CAS Registry NumberNot Available
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Nameoleanolic acid 3-O-glucuronide
SMILES[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
InChI IdentifierInChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1
InChI KeyIUCHKMAZAWJNBJ-RCYXVVTDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Pyran
  • Oxane
  • Hydroxy acid
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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 Solubility0.0068 g/LALOGPS
logP4.66ALOGPS
logP5.14ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity165.91 m³·mol⁻¹ChemAxon
Polarizability71.14 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0apr-0000925000-911cac6db6ed0c8406ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0101900000-e7cf34f89dd1eaa395d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1436900000-262ffa0e553efcd5fd3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053i-1200956000-4b09bb77cbccf478c2b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1200930000-990675d690194599ceeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3100900000-e6d92b75ab3171a329f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00sr-0001908000-93238ef7bc794c5bad68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007c-0559403000-d2a149ff83480d48ecf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ej-0911300000-013c6f96e391e4f9666cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000009000-084bbf1280c27d49423eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001r-7500196000-10718a8a1399c5ecb918Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000140000-1d7aa1023bfd884de604Spectrum
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 IDHMDB0302778
FooDB IDFDB006217
Phenol Explorer IDNot Available
KNApSAcK IDC00003538
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID153390
ChEBI ID37658
PubChem Compound IDNot Available
Kegg Compound IDC08964
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available