CHEBI:69500 - rubiarbonol A 7-acetate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name rubiarbonol A 7-acetate
ChEBI ID CHEBI:69500
Definition A pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C32H52O5
Net Charge 0
Average Mass 516.75230
Monoisotopic Mass 516.38147
InChI InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1
InChIKey XLTANSFXBPNHCI-WVPSKIRCSA-N
SMILES CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@H](C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C)OC(C)=O
Metabolite of Species Details
Rubia yunnanensis (IPNI:765385-1) Found in root (BTO:0001188). Methanolic extract of air dried powdered roots. See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing rubiarbonol A 7-acetate (CHEBI:69500) has functional parent rubiarbonol A (CHEBI:69523)
rubiarbonol A 7-acetate (CHEBI:69500) has role plant metabolite (CHEBI:76924)
rubiarbonol A 7-acetate (CHEBI:69500) is a acetate ester (CHEBI:47622)
rubiarbonol A 7-acetate (CHEBI:69500) is a pentacyclic triterpenoid (CHEBI:25872)
rubiarbonol A 7-acetate (CHEBI:69500) is a triol (CHEBI:27136)
IUPAC Name
(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-6-yl acetate
Synonym Source
7β-acetoxy-3β,19α,28-trihydroxyarbor-9(11)-ene ChEBI
Registry Number Type Source
22020819 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21973054 PubMed citation Europe PMC
Last Modified
09 January 2014