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CHEBI:185176 - Betavulgaroside VII

ChEBI IDCHEBI:185176
ChEBI NameBetavulgaroside VII
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H62O16
Net Charge0
Average Mass810.931
Monoisotopic Mass810.40379
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@]2(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@H](OCC(=O)O)[C@@H](O)C(=O)O)[C@H]2O)[C@@]1(C)CO
InChIInChI=1S/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23+,24-,26-,27+,28-,29-,30-,33-,34+,37-,38-,39+,40+,41-/m0/s1
InChIKeyCGACRJSIKAAWCW-YZJWMWCVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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 VII (CHEBI:185176) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid