CHEBI:186118 - Elaterinide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Elaterinide
ChEBI ID CHEBI:186118
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H54O13
Net Charge 0
Average Mass 718.837
Monoisotopic Mass 718.35644
InChI InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+
InChIKey QKEJRKXVLGOJMB-OUKQBFOZSA-N
SMILES OC1C(C2(C(C3C(C(=O)C2)(C4C(=CC3)C(C(=O)C(OC5OC(C(O)C(O)C5O)CO)=C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(OC(=O)C)(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Elaterinide (CHEBI:186118) is a cucurbitacin (CHEBI:16219)
Elaterinide (CHEBI:186118) is a glycoside (CHEBI:24400)
IUPAC Name
[(E)-6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
Manual Xrefs Databases
4740095 ChemSpider
HMDB0035893 HMDB
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