soyasaponin I (CHEBI:9211)

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CHEBI:9211 - soyasaponin I

ChEBI ID	CHEBI:9211
ChEBI Name	soyasaponin I
Stars
Definition	A triterpenoid saponin that is composed of soyasapogenol B having an α-L-rhamnopyranosyl-(1→2)-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage.
Last Modified	28 February 2017
Downloads	Molfile

Formula	C48H78O18
Net Charge	0
Average Mass	943.134
Monoisotopic Mass	942.51882
SMILES	[H][C@]12CC=C3[C@]4([H])CC(C)(C)C[C@@H](O)[C@]4(C)CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(C)CO
InChI	InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChIKey	PTDAHAWQAGSZDD-IOVCITQVSA-N

Species of Metabolite	Component	Source	Comments
Medicago truncatula (ncbitaxon:3880)	root (BTO:0001188)	PubMed (21615146)	MeOH extract of frozen and grounded hairy roots

Roles Classification

Biological Roles:

sialyltransferase inhibitor An EC 2.4.99.* (glycosyltransferases transferring other glycosyl groups) inhibitor that interferes with the action of a sialyltransferase.

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)
	soyasaponin I (CHEBI:9211) has functional parent soyasapogenol B (CHEBI:9209)
	soyasaponin I (CHEBI:9211) has role sialyltransferase inhibitor (CHEBI:62915)
	soyasaponin I (CHEBI:9211) is a carbohydrate acid derivative (CHEBI:63436)
	soyasaponin I (CHEBI:9211) is a pentacyclic triterpenoid (CHEBI:25872)
	soyasaponin I (CHEBI:9211) is a trisaccharide derivative (CHEBI:63571)
	soyasaponin I (CHEBI:9211) is a triterpenoid saponin (CHEBI:61778)
	soyasaponin I (CHEBI:9211) is conjugate acid of soyasaponin I(1−) (CHEBI:62916)
Incoming Relation(s)
Incoming Relation(s)	soyasaponin I(1−) (CHEBI:62916) is conjugate base of soyasaponin I (CHEBI:9211)

IUPAC Name
(3β,22β)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1→2)-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid

Synonyms	Source
Soyasaponin I	KEGG COMPOUND
soyasaponin Bb	ChEBI
soyasaponin 1	ChEBI
(3β,22β)-22,24-dihydroxyolean-12-en-3-yl α-L-rhamnopyranosyl-(1→2)-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid	IUPAC

Manual Xrefs	Databases
C08983	KEGG COMPOUND
JP2010018552	Patent
CPD-13255	MetaCyc
C00003553	KNApSAcK

Registry Numbers	Sources
Reaxys:5375730	Reaxys
CAS:51330-27-9	KEGG COMPOUND
CAS:51330-27-9	ChemIDplus

Citations