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3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside

Go to external page http://purl.obolibrary.org/obo/CHEBI_67944

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 beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis.

Term info

Label

3beta,22alpha-dihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranoside

Synonyms
  • 1-O-[3beta,22alpha-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose
database cross reference
Subsets

3_STAR

IUPAC NAME
1-O-[3beta,22alpha-dihydroxy-28-oxours-12-en-28-yl]-beta-D-glucopyranose [ IUPAC ]

charge

0

formula

C36H58O9

has obo namespace

chebi_ontology

id

CHEBI:67944

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

mass

634.84030

monoisotopicmass

634.40808

smiles

C[C@@H]1C[C@H](O)[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O