3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside (CHEBI:67944)

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CHEBI:67944 - 3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside

ChEBI ID	CHEBI:67944
ChEBI Name	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside
Stars
ASCII Name	3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside
Definition	A triterpenoid saponin that is urs-12-ene substituted by hydroxy groups at positions 3 and 22, an oxo group at position 28 and a β-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis.
Last Modified	16 January 2014
Downloads	Molfile

Formula	C36H58O9
Net Charge	0
Average Mass	634.851
Monoisotopic Mass	634.40808
SMILES	[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C
InChI	InChI=1S/C36H58O9/c1-18-16-25(39)36(31(43)45-30-29(42)28(41)27(40)21(17-37)44-30)15-14-34(6)20(26(36)19(18)2)8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,33+,34-,35-,36-/m1/s1
InChIKey	OZXWCKDLDCHGLN-ZNUSNMFFSA-N

Species of Metabolite	Component	Source	Comments
Juglans sinensis (ncbitaxon:442437-1)
	twig (BTO:0001411)	PubMed (21309591)	80% Methanolic extract of dried leaves and twigs
	leaf (BTO:0000713)	PubMed (21309591)	80% Methanolic extract of dried leaves and twigs

Roles Classification

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)
	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside (CHEBI:67944) has parent hydride ursane (CHEBI:35711)
	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside (CHEBI:67944) has role plant metabolite (CHEBI:76924)
	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside (CHEBI:67944) is a carboxylic ester (CHEBI:33308)
	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside (CHEBI:67944) is a monosaccharide derivative (CHEBI:63367)
	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside (CHEBI:67944) is a pentacyclic triterpenoid (CHEBI:25872)
	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside (CHEBI:67944) is a triterpenoid saponin (CHEBI:61778)
	3β,22α-dihydroxyurs-12-en-28-oic acid 28-O-β-D-glucopyranoside (CHEBI:67944) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
1-O-[3β,22α-dihydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose

Registry Numbers	Sources
Reaxys:21448537	Reaxys

Citations