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CHEBI:132619 - regelin

ChEBI IDCHEBI:132619
ChEBI Nameregelin
Stars
DefinitionA pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii.
Last Modified23 November 2016
Submitterliuqingping
DownloadsMolfile
FormulaC31H48O4
Net Charge0
Average Mass484.721
Monoisotopic Mass484.35526
SMILES[H][C@]12CC=C3[C@@]4([H])[C@@H](C)[C@H](C(=O)OC)C[C@H](O)[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21-,22+,24-,25+,28-,29-,30+,31+/m0/s1
InChIKeyYQPSLCRGQUNTRC-JXIPVQOYSA-N
Species of MetaboliteComponentSourceComments
Tripterygium regelii (ncbitaxon:123485) root (BTO:0001188) PubMed (2801129)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
regelin (CHEBI:132619) has parent hydride ursane (CHEBI:35711)
regelin (CHEBI:132619) has role plant metabolite (CHEBI:76924)
regelin (CHEBI:132619) is a cyclic ketone (CHEBI:3992)
regelin (CHEBI:132619) is a methyl ester (CHEBI:25248)
regelin (CHEBI:132619) is a pentacyclic triterpenoid (CHEBI:25872)
regelin (CHEBI:132619) is a secondary alcohol (CHEBI:35681)
Synonyms  Source
Methyl 3-oxo-22-hydroxyurs-12-en-30-oic acidChemIDplus
Regelin CChemIDplus
Manual XrefsDatabases
163808PubChem Compound
Registry NumbersSources
CAS:109974-21-2ChemIDplus
Citations