CHEBI:62441 - soyasapogenol B 3-O-β-glucuronate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name soyasapogenol B 3-O-β-glucuronate
ChEBI ID CHEBI:62441
ChEBI ASCII Name soyasapogenol B 3-O-beta-glucuronate
Definition A monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-β-glucuronide.
Stars This entity has been manually annotated by the ChEBI Team.
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Download Molfile XML SDF
Formula C36H57O9
Net Charge -1
Average Mass 633.83240
Monoisotopic Mass 633.40081
InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1
InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M
SMILES [H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C
ChEBI Ontology
Outgoing soyasapogenol B 3-O-β-glucuronate (CHEBI:62441) is a carbohydrate acid derivative anion (CHEBI:63551)
soyasapogenol B 3-O-β-glucuronate (CHEBI:62441) is a monocarboxylic acid anion (CHEBI:35757)
soyasapogenol B 3-O-β-glucuronate (CHEBI:62441) is conjugate base of soyasapogenol B 3-O-β-glucuronide (CHEBI:62439)
Incoming soyasapogenol B 3-O-β-glucuronide (CHEBI:62439) is conjugate acid of soyasapogenol B 3-O-β-glucuronate (CHEBI:62441)
IUPAC Name
(3β,22β)-22,24-dihydroxyolean-12-en-3-yl β-D-glucopyranosiduronate
Synonyms Sources
soyasapogenol B 3-O-β-D-glucuronate UniProt
soyasapogenol B 3-O-β-glucuronide(1−) ChEBI
Citation
Last Modified
05 July 2016