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CHEBI:207449 - 3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28,30-trioic acid

ChEBI IDCHEBI:207449
ChEBI Name3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28,30-trioic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H54O12
Net Charge0
Average Mass678.816
Monoisotopic Mass678.36153
SMILESC[C@]1(C(=O)O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C36H54O12/c1-31(28(41)42)12-14-36(30(45)46)15-13-33(3)18(19(36)16-31)6-7-21-32(2)10-9-23(35(5,29(43)44)22(32)8-11-34(21,33)4)48-27-26(40)25(39)24(38)20(17-37)47-27/h6,19-27,37-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)/t19-,20+,21+,22+,23-,24+,25-,26+,27-,31-,32+,33+,34+,35-,36-/m0/s1
InChIKeyXKEWZDPNBGRTEL-SFBVZPQOSA-N
Species of MetaboliteComponentSourceComments
Aspergillus amstelodami (ncbitaxon:5054) - PubMed (31241824)
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)
3beta-(beta-D-glucopyranosyloxy)olean-12-ene-23,28,30-trioic acid (CHEBI:207449) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a,9-tricarboxylic acid