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CHEBI:199937 - Mycolactone D

ChEBI IDCHEBI:199937
ChEBI NameMycolactone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H72O9
Net Charge0
Average Mass757.062
Monoisotopic Mass756.51763
SMILESC/C1=C/C[C@H]([C@@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](C)O)OC(=O)CCC[C@H](OC(=O)/C(C)=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O)[C@@H](C)C1
InChIInChI=1S/C45H72O9/c1-28(14-12-15-29(2)25-40(49)41(50)27-38(11)47)20-31(4)24-36(9)45(52)54-42-16-13-17-44(51)53-43(19-18-30(3)21-34(42)7)35(8)23-32(5)22-33(6)39(48)26-37(10)46/h12,14-15,18,20,22,24-25,33-35,37-43,46-50H,13,16-17,19,21,23,26-27H2,1-11H3/b15-12+,28-14+,29-25+,30-18-,31-20+,32-22+,36-24+/t33-,34+,35+,37-,38+,39-,40+,41+,42+,43-/m1/s1
InChIKeyCNJVEPSJSSNNEA-RXAFDALZSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium ulcerans (ncbitaxon:1809) - PubMed (12540557)
ChEBI Ontology
Outgoing Relation(s)
Mycolactone D (CHEBI:199937) is a macrolide (CHEBI:25106)
IUPAC Name 
[(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoate
Manual XrefsDatabases
78436557ChemSpider