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CHEBI:69529 - spathodic acid

Default Structure
ChEBI IDCHEBI:69529
ChEBI Namespathodic acid
Stars
DefinitionA pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 19 and 24 (the 3β,19α stereoisomer). It has been isolated from the roots of Rubia yunnanensis.
Last Modified9 January 2014
DownloadsMolfile
FormulaC30H48O5
Net Charge0
Average Mass488.709
Monoisotopic Mass488.35017
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O)CCC(C)(C)[C@@H](O)[C@@]34[H])[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@]1(C)CO
InChIInChI=1S/C30H48O5/c1-25(2)13-15-30(24(34)35)16-14-28(5)18(22(30)23(25)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m1/s1
InChIKeyTUOYZAJHBIXONX-CGSJAQJOSA-N
Species of MetaboliteComponentSourceComments
Rubia yunnanensis (IPNI:765385-1) root (BTO:0001188) PubMed (21973054) Methanolic extract of air dried powdered roots.
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
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)
spathodic acid (CHEBI:69529) has functional parent oleanolic acid (CHEBI:37659)
spathodic acid (CHEBI:69529) has parent hydride oleanane (CHEBI:36481)
spathodic acid (CHEBI:69529) has role plant metabolite (CHEBI:76924)
spathodic acid (CHEBI:69529) is a hydroxy monocarboxylic acid (CHEBI:35868)
spathodic acid (CHEBI:69529) is a pentacyclic triterpenoid (CHEBI:25872)
spathodic acid (CHEBI:69529) is a sapogenin (CHEBI:26606)
IUPAC Name 
3β,19α,24-trihydroxyolean-12-en-28-oic acid
Registry NumbersSources
Reaxys:4277617Reaxys
Citations