CHEBI:2999 - bayogenin 3-O-cellobioside

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name bayogenin 3-O-cellobioside
ChEBI ID CHEBI:2999
ChEBI ASCII Name bayogenin 3-O-cellobioside
Definition A pentacyclic triterpenoid that is bayogenin substituted at the O-3 position by a cellobiosyl residue.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C42H68O15
Net Charge 0
Average Mass 812.98032
Monoisotopic Mass 812.45582
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
SMILES [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O
Metabolite of Species Details
Phytolacca dodecandra (NCBI:txid29724) See: Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter53
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
C00003506 KNApSAcK
C08932 KEGG COMPOUND
LMPR0106150009 LIPID MAPS
View more database links
Registry Numbers Types Sources
6467731 Reaxys Registry Number Reaxys
92622-05-4 CAS Registry Number KEGG COMPOUND
Last Modified
12 February 2015