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CHEBI:70003 - combretic acid B

ChEBI IDCHEBI:70003
ChEBI Namecombretic acid B
Stars
DefinitionA pentacyclic triterpenoid that is 9β,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare.
Last Modified6 January 2014
DownloadsMolfile
FormulaC32H50O6
Net Charge0
Average Mass530.746
Monoisotopic Mass530.36074
SMILES[H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)CC[C@]([H])([C@H](C)CC[C@H](O)C(=C)C)[C@@]4(C)CC[C@]34C[C@]14CC[C@H](O)[C@@]2(C)C(=O)O
InChIInChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1
InChIKeyPYMOVAUYBLDWHR-OFMKDZFSSA-N
Species of MetaboliteComponentSourceComments
Combretum quadrangulare (IPNI:170410-1) leaf (BTO:0000713) PubMed (21265555) Methanolic extract of leaves
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
combretic acid B (CHEBI:70003) has parent hydride cycloartane (CHEBI:37778)
combretic acid B (CHEBI:70003) has role metabolite (CHEBI:25212)
combretic acid B (CHEBI:70003) has role plant metabolite (CHEBI:76924)
combretic acid B (CHEBI:70003) is a acetate ester (CHEBI:47622)
combretic acid B (CHEBI:70003) is a hydroxy monocarboxylic acid (CHEBI:35868)
combretic acid B (CHEBI:70003) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
rel-(24S)-7β-(acetyloxy)-3,24-dihydroxy-9β,19-cyclolanost-25-en-28-oic acid
Registry NumbersSources
Reaxys:21312863Reaxys
Citations