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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:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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