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CHEBI:192209 - Hebevinoside III

ChEBI IDCHEBI:192209
ChEBI NameHebevinoside III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H70O13
Net Charge0
Average Mass795.020
Monoisotopic Mass794.48164
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](O)[C@H](O)[C@H]5O)CC[C@]4([H])[C@@]3(C)CC[C@]12C
InChIInChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,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+/m1/s1
InChIKeyZSGIZQTTWRMUOQ-ONRVDQHZSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
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 III (CHEBI:192209) is a cucurbitacin (CHEBI:16219)
Hebevinoside III (CHEBI:192209) is a glycoside (CHEBI:24400)
IUPAC Names 
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(7R,9R,10R,13R,14S,16R,17R)-7-hydroxy-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]oxan-2-yl]methyl acetate
[3,4,5-trihydroxy-6-[[(3S,7S,8R,9S,10S,13R,14S,16S)-7-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-(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-2-yl]methyl acetate
Manual XrefsDatabases
154310ChemSpider
78445132ChemSpider
Registry NumbersSources
CAS:89203-39-4ChemIDplus