2-hydroxyrubiarbonone E (CHEBI:69506)

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CHEBI:69506 - 2-hydroxyrubiarbonone E

ChEBI ID	CHEBI:69506
ChEBI Name	2-hydroxyrubiarbonone E
Stars
Definition	A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis.
Last Modified	8 January 2014
Downloads	Molfile

Formula	C30H46O5
Net Charge	0
Average Mass	486.693
Monoisotopic Mass	486.33452
SMILES	[H][C@]12[C@H](O)C[C@@H](C(C)C)[C@]1(CO)CC[C@]1(C)[C@]2(C)CC=C2[C@@]1([H])[C@@H](O)C[C@@]1([H])C(C)(C)C(=O)C(O)=C[C@]21C
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

Species of Metabolite	Component	Source	Comments
Rubia yunnanensis (IPNI:765385-1)	root (BTO:0001188)	PubMed (21973054)	Methanolic extract of air dried powdered roots.

Roles Classification

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)
	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 Numbers	Sources
Reaxys:22020817	Reaxys

Citations