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CHEBI:216497 - Mycolactone B

ChEBI IDCHEBI:216497
ChEBI NameMycolactone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H70O9
Net Charge0
Average Mass743.035
Monoisotopic Mass742.50198
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@H](O)[C@@H](O)C[C@H](C)O)[C@@H](C)C1
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-PCNYYULESA-N
Species of MetaboliteComponentSourceComments
Mycobacterium ulcerans (ncbitaxon:1809) - DOI (10.1021/ja990017l)
ChEBI Ontology
Outgoing Relation(s)
Mycolactone B (CHEBI:216497) 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-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
Manual XrefsDatabases
58163695ChemSpider