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CHEBI:191756 - Hebevinoside XII

ChEBI IDCHEBI:191756
ChEBI NameHebevinoside XII
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H70O13
Net Charge0
Average Mass795.020
Monoisotopic Mass794.48164
SMILES[H][C@]12[C@@H](O)C=C3C(C)(C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)C4O)CC[C@]3([H])[C@@]1(C)CC[C@@]1(C)[C@H](C(C)CCC=C(C)C)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)C[C@]21C
InChIInChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3/t22?,24-,26-,27+,28+,29-,30+,31+,32-,33+,34?,35-,36+,37-,38-,39+,41+,42-,43+/m0/s1
InChIKeyTZFLXDBCBUACKU-BXKCYZAOSA-N
Species of MetaboliteComponentSourceComments
Ulmus parvifolia (ncbitaxon:63058)
seed (BTO:0001226) MetaboLights (MTBLS4572)
bark (BTO:0001301) MetaboLights (MTBLS4572)
Roles Classification
Biological Role:
allelochemical  A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory.
ChEBI Ontology
Outgoing Relation(s)
Hebevinoside XII (CHEBI:191756) is a cucurbitacin (CHEBI:16219)
Hebevinoside XII (CHEBI:191756) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(3R,7S,8S,9R,10R,13S,14R,16R,17S)-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-3-yl] acetate