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CHEBI:191976 - Torvoside E

ChEBI IDCHEBI:191976
ChEBI NameTorvoside E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H66O14
Net Charge0
Average Mass770.954
Monoisotopic Mass770.44526
SMILES[H][C@@]12C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])O[C@@](CC[C@H](C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(OC)[C@@H](C)[C@]12[H]
InChIInChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)28(16-41)53-36)7-12-40(49-6)19(2)29-27(54-40)15-24-22-14-26(52-37-35(48)32(45)30(43)20(3)51-37)25-13-21(42)8-10-38(25,4)23(22)9-11-39(24,29)5/h18-20,22-37,41,43-48H,7-17H2,1-6H3/t18-,19-,20+,22+,23-,24-,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40+/m0/s1
InChIKeySPXXSSPWDGTYTM-MSZUGDPKSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
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)
Torvoside E (CHEBI:191976) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one