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CHEBI:185617 - 28-Glucosylsiaresinolate 3-arabinoside

ChEBI IDCHEBI:185617
ChEBI Name28-Glucosylsiaresinolate 3-arabinoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC41H66O13
Net Charge0
Average Mass766.966
Monoisotopic Mass766.45034
SMILES[H][C@]12C3=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]1(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCC(C)(C)[C@H]2O
InChIInChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1
InChIKeySLQHZBXUSQZYTB-ZABDJLAHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
28-Glucosylsiaresinolate 3-arabinoside (CHEBI:185617) is a triterpenoid (CHEBI:36615)
IUPAC Name 
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Manual XrefsDatabases
HMDB0037909HMDB
35014487ChemSpider