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CHEBI:197105 - Torvoside A

ChEBI IDCHEBI:197105
ChEBI NameTorvoside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H76O18
Net Charge0
Average Mass905.085
Monoisotopic Mass904.50317
SMILES[H][C@@]12C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@]2([H])OC(O)(CC[C@H](C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)[C@]12[H]
InChIInChI=1S/C45H76O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-42,46-56H,7-17H2,1-6H3/t18-,19-,20-,21+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45?/m0/s1
InChIKeyYZMXYCYONPBBDJ-LYRSYRSSSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
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 A (CHEBI:197105) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-6,16-dihydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol