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CHEBI:185993 - Hebevinoside II

ChEBI IDCHEBI:185993
ChEBI NameHebevinoside II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H72O14
Net Charge0
Average Mass837.057
Monoisotopic Mass836.49221
SMILES[H][C@]1([C@H](C)CCC=C(C)C)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]2(C)C3[C@H](O)C=C4C(C)(C)C(O[C@@H]5OC[C@@H](OC(C)=O)[C@H](O)[C@H]5O)CC[C@]4([H])[C@]3(C)CC[C@]12C
InChIInChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3/t23-,26+,28-,29+,30-,31-,32?,33+,34-,35+,36+,37-,38-,39?,40+,41-,43+,44-,45+/m1/s1
InChIKeyRKJPAJOYCCHXQX-OLZOPSFVSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Hebeloma vinosophyllum (ncbitaxon:246641) - PubMed (3698144)
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 II (CHEBI:185993) is a cucurbitacin (CHEBI:16219)
Hebevinoside II (CHEBI:185993) is a glycoside (CHEBI:24400)
IUPAC Names 
[(2R,3S,4S,5R,6R)-6-[[(7R,9S,10R,13R,14S,16S,17R)-3-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
[6-[[(3S,7S,8R,9S,10S,13R,14S,16S)-3-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
154318ChemSpider
78445060ChemSpider
Registry NumbersSources
CAS:89456-98-4ChemIDplus