CHEBI:176311 - Hebevinoside X

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ChEBI Name Hebevinoside X
ChEBI ID CHEBI:176311
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H70O12
Net Charge 0
Average Mass 767.010
Monoisotopic Mass 766.48673
InChI InChI=1S/C42H70O12/c1-21(2)11-10-12-22(3)30-27(52-38-35(49)33(47)32(46)28(19-43)53-38)18-42(8)36-26(50-9)17-24-23(40(36,6)15-16-41(30,42)7)13-14-29(39(24,4)5)54-37-34(48)31(45)25(44)20-51-37/h11,17,22-23,25-38,43-49H,10,12-16,18-20H2,1-9H3/t22?,23-,25+,26?,27-,28+,29?,30?,31-,32+,33+,34+,35+,36?,37-,38+,40-,41+,42-/m0/s1
InChIKey RVSNXISMZROFAY-YVGYZMLQSA-N
SMILES O([C@@H]1C([C@@]2([C@](C3[C@@](CC2)([C@@]4(C(=CC3OC)C(C(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)[H])C)(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@@H]([C@@H](O)[C@@H](O)[C@H]6O)CO
Roles Classification
Biological Role(s): 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.
(via cucurbitacin )
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ChEBI Ontology
Outgoing Hebevinoside X (CHEBI:176311) is a cucurbitacin (CHEBI:16219)
Hebevinoside X (CHEBI:176311) is a glycoside (CHEBI:24400)
IUPAC Name
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(7R,9S,10R,13R,14S,16S)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-[(2S,3R,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]oxane-3,4,5-triol
Manual Xref Database
157463 ChemSpider
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