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CHEBI:31871 - Mycolactone

ChEBI IDCHEBI:31871
ChEBI NameMycolactone
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC44H70O9
Net Charge0
Average Mass743.035
Monoisotopic Mass742.50198
SMILES[H][C@]1([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)C/C=C(\C)C[C@H](C)[C@@H](OC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)CCCC(=O)O1
InChIInChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1
InChIKeyWKTLNJXZVDLRTJ-QRRXZRELSA-N
ChEBI Ontology
Outgoing Relation(s)
Mycolactone (CHEBI:31871) is a macrolide (CHEBI:25106)
Synonym  Source
MycolactoneKEGG COMPOUND
Manual XrefsDatabases
C12151KEGG COMPOUND