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CHEBI:187517 - Momorcharaside A

ChEBI IDCHEBI:187517
ChEBI NameMomorcharaside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H72O15
Net Charge0
Average Mass817.023
Monoisotopic Mass816.48712
SMILES[H][C@]12CCC(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)C(C)(C)C1=CCC1[C@]3(C)CC[C@]([H])([C@H](C)[C@H](O)[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]3(C)CC[C@@]12C
InChIInChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20+,22-,23+,24+,25?,26?,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-,40+,41+,42-/m0/s1
InChIKeyWBYJYPOPDKQBQJ-SAWDJCFZSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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)
Momorcharaside A (CHEBI:187517) is a cucurbitacin (CHEBI:16219)
Momorcharaside A (CHEBI:187517) is a glycoside (CHEBI:24400)
IUPAC Name 
(3R,4R,5S,6S)-2-methyl-6-[(9S,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
Manual XrefsDatabases
116491ChemSpider
Registry NumbersSources
CAS:135126-59-9ChemIDplus