bayogenin 3-O-cellobioside (CHEBI:2999)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:2999 - bayogenin 3-O-cellobioside

Take structure to advanced search

ChEBI ID	CHEBI:2999
ChEBI Name	bayogenin 3-O-cellobioside
Stars
ASCII Name	bayogenin 3-O-cellobioside
Definition	A pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue.
Last Modified	12 February 2015
Downloads	Molfile

Formula	C42H68O15
Net Charge	0
Average Mass	812.991
Monoisotopic Mass	812.45582
SMILES	[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@]1(C)CO
InChI	InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
InChIKey	GQPGGSOQFNPVJI-XXRVHFCASA-N

Species of Metabolite	Component	Source	Comments
Phytolacca dodecandra (ncbitaxon:29724)	-	Article (Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter53)

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)
	bayogenin 3-O-cellobioside (CHEBI:2999) has functional parent bayogenin (CHEBI:50481)
	bayogenin 3-O-cellobioside (CHEBI:2999) has role plant metabolite (CHEBI:76924)
	bayogenin 3-O-cellobioside (CHEBI:2999) is a cellobioside (CHEBI:50485)
	bayogenin 3-O-cellobioside (CHEBI:2999) is a disaccharide derivative (CHEBI:63353)
	bayogenin 3-O-cellobioside (CHEBI:2999) is a monocarboxylic acid (CHEBI:25384)
	bayogenin 3-O-cellobioside (CHEBI:2999) is a pentacyclic triterpenoid (CHEBI:25872)
	bayogenin 3-O-cellobioside (CHEBI:2999) is a triterpenoid saponin (CHEBI:61778)

IUPAC Name
3β-[O-β-D-glucopyranosyl-(1→4)-β-D-glucopyranosyloxy]-2β,23-dihydroxyolean-12-en-28-oic acid

Synonym	Source
Bayogenin 3-O-cellobioside	KEGG COMPOUND

Manual Xrefs	Databases
C08932	KEGG COMPOUND
C00003506	KNApSAcK
LMPR0106150009	LIPID MAPS

Registry Numbers	Sources
Reaxys:6467731	Reaxys
CAS:92622-05-4	KEGG COMPOUND