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CHEBI:169777 - Momordicoside I

ChEBI IDCHEBI:169777
ChEBI NameMomordicoside I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H58O8
Net Charge0
Average Mass618.852
Monoisotopic Mass618.41317
SMILES[H][C@@]12C=C[C@@]34OC[C@]1(CC[C@@]1(C)[C@@]2(C)CC[C@]1([H])[C@H](C)C/C=C/C(C)(C)O)[C@]3([H])CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C4(C)C
InChIInChI=1S/C36H58O8/c1-21(9-8-14-31(2,3)41)22-12-15-34(7)24-13-16-36-25(35(24,20-42-36)18-17-33(22,34)6)10-11-26(32(36,4)5)44-30-29(40)28(39)27(38)23(19-37)43-30/h8,13-14,16,21-30,37-41H,9-12,15,17-20H2,1-7H3/b14-8+/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,33-,34+,35+,36-/m1/s1
InChIKeyKJEYALWPYVKAPR-RFIGSTHDSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
Momordicoside I (CHEBI:169777) is a cucurbitacin (CHEBI:16219)
Momordicoside I (CHEBI:169777) is a glycoside (CHEBI:24400)
IUPAC Name 
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
Manual XrefsDatabases
29415054ChemSpider