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CHEBI:184046 - Echinocystic acid 3-glucoside

ChEBI IDCHEBI:184046
ChEBI NameEchinocystic acid 3-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H58O9
Net Charge0
Average Mass634.851
Monoisotopic Mass634.40808
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)O)[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]21C
InChIInChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1
InChIKeyWYDPEADEZMZKNM-ZBKPBKBGSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#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)
Echinocystic acid 3-glucoside (CHEBI:184046) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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-4a-carboxylic acid
Manual XrefsDatabases
418346ChemSpider