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CHEBI:220135 - Malyngamide I acetate

ChEBI IDCHEBI:220135
ChEBI NameMalyngamide I acetate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H44ClNO6
Net Charge0
Average Mass526.114
Monoisotopic Mass525.28572
SMILESCCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)[C@]12O[C@H]1C[C@@H](OC(C)=O)[C@@H](C)C2=O)OC
InChIInChI=1S/C28H44ClNO6/c1-6-7-8-9-11-14-23(34-5)15-12-10-13-16-26(32)30(4)19-22(18-29)28-25(36-28)17-24(35-21(3)31)20(2)27(28)33/h10,12,18,20,23-25H,6-9,11,13-17,19H2,1-5H3/b12-10+,22-18-/t20-,23+,24-,25+,28+/m1/s1
InChIKeyPBSMCFLXUIGLJN-PMETZGSZSA-N
ChEBI Ontology
Outgoing Relation(s)
Malyngamide I acetate (CHEBI:220135) is a monoterpenoid (CHEBI:25409)
IUPAC Name 
[(1S,3R,4R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]prop-1-en-2-yl]-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
Manual XrefsDatabases
4944683ChemSpider