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CHEBI:176321 - Betavulgaroside IV

ChEBI IDCHEBI:176321
ChEBI NameBetavulgaroside IV
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H62O15
Net Charge0
Average Mass794.932
Monoisotopic Mass794.40887
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@H](OCC(=O)O)[C@H](O)C(=O)O)[C@H]3O)CC[C@]21C
InChIInChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52)/t21-,22-,23+,24-,26-,27+,28+,29-,30-,33-,34+,38-,39+,40+,41-/m0/s1
InChIKeyFHMLSFRFOXEUGU-YPXCEIQUSA-N
Roles Classification
Biological Role:
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)
Betavulgaroside IV (CHEBI:176321) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
155055ChemSpider
Registry NumbersSources
CAS:168010-06-8ChemIDplus