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CHEBI:192071 - Sanguisorbin E

ChEBI IDCHEBI:192071
ChEBI NameSanguisorbin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H68O13
Net Charge0
Average Mass793.004
Monoisotopic Mass792.46599
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]5O)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)CC[C@]21C
InChIInChI=1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3/t21-,22+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,40+,41-,42-,43+/m1/s1
InChIKeySWZMTTVYUGMJST-REBHWVKHSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
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)
Sanguisorbin E (CHEBI:192071) is a triterpenoid saponin (CHEBI:61778)
IUPAC Name 
[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Manual XrefsDatabases
32698517ChemSpider
Registry NumbersSources
CAS:33055-20-8ChemIDplus