CHEBI:69506 - 2-hydroxyrubiarbonone E

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-hydroxyrubiarbonone E
ChEBI ID CHEBI:69506
Definition A pentacyclic triterpenoid of the class of arborinane-type terpenoids 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 C30H46O5
Net Charge 0
Average Mass 486.68320
Monoisotopic Mass 486.33452
InChI InChI=1S/C30H46O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,14,16,18-20,22-24,31-34H,9-13,15H2,1-7H3/t18-,19-,20+,22-,23-,24+,27+,28-,29+,30+/m0/s1
InChIKey UHUNEDUYMMOJKF-MGCRBRERSA-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](O)C[C@H]4C(C)(C)C(=O)C(O)=C[C@]4(C)C3=CC[C@]21C
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): 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 2-hydroxyrubiarbonone E (CHEBI:69506) has role metabolite (CHEBI:25212)
2-hydroxyrubiarbonone E (CHEBI:69506) has role plant metabolite (CHEBI:76924)
2-hydroxyrubiarbonone E (CHEBI:69506) is a cyclic terpene ketone (CHEBI:36130)
2-hydroxyrubiarbonone E (CHEBI:69506) is a enol (CHEBI:33823)
2-hydroxyrubiarbonone E (CHEBI:69506) is a enone (CHEBI:51689)
2-hydroxyrubiarbonone E (CHEBI:69506) is a pentacyclic triterpenoid (CHEBI:25872)
2-hydroxyrubiarbonone E (CHEBI:69506) is a tetrol (CHEBI:33573)
IUPAC Name
(1R,3S,3aR,5aS,5bS,6S,7aR,11aR,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,3a,4,5,5a,5b,6,7,7a,8,11a,13,13a,13b-hexadecahydro-9H-cyclopenta[a]chrysen-9-one
Synonym Source
2,7β,19α,28-tetrahydroxyarbor-1,9(11)-dien-3-one ChEBI
Registry Number Type Source
22020817 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21973054 PubMed citation Europe PMC
Last Modified
08 January 2014