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CHEBI:192170 - Hebevinoside XIII

ChEBI IDCHEBI:192170
ChEBI NameHebevinoside XIII
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H76O16
Net Charge0
Average Mass921.131
Monoisotopic Mass920.51334
SMILES[H][C@]12[C@@H](O)C=C3C(C)(C)[C@H](O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=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](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3O)C[C@]21C
InChIInChI=1S/C49H76O16/c1-24(2)14-13-15-25(3)37-33(63-45-39(56)38(55)41(61-28(6)52)35(64-45)22-58-26(4)50)21-49(12)43-32(54)20-31-30(47(43,10)18-19-48(37,49)11)16-17-36(46(31,8)9)65-44-40(57)42(62-29(7)53)34(23-59-44)60-27(5)51/h14,20,25,30,32-45,54-57H,13,15-19,21-23H2,1-12H3/t25?,30-,32-,33+,34+,35-,36+,37+,38+,39-,40?,41+,42-,43-,44-,45+,47+,48-,49+/m0/s1
InChIKeyUXLRAUFZYMHXTO-CEUOBSOBSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
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 XIII (CHEBI:192170) is a cucurbitacin (CHEBI:16219)
Hebevinoside XIII (CHEBI:192170) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3S,4R,5S,6R)-3-acetyloxy-6-[[(3R,7S,8S,9R,10R,13S,14R,16R,17S)-3-[(2S,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate