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CHEBI:200496 - PD-118576-A2

ChEBI IDCHEBI:200496
ChEBI NamePD-118576-A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H56O12
Net Charge0
Average Mass692.843
Monoisotopic Mass692.37718
SMILESCO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O)OC1=O
InChIInChI=1S/C37H56O12/c1-20-12-11-13-29(46-9)36(49-37(45)31(47-10)18-21(2)17-23(4)34(43)22(3)16-20)26(7)35(44)25(6)28(39)19-30(24(5)27(8)38)48-33(42)15-14-32(40)41/h11-15,17-18,22-27,29-30,34-36,38,43-44H,16,19H2,1-10H3,(H,40,41)/b13-11-,15-14+,20-12-,21-17-,31-18+/t22-,23+,24+,25+,26-,27+,29-,30+,34-,35-,36+/m0/s1
InChIKeyVJPUXUDFGGBXQF-VQDJZDMKSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1021/np50084a008)
ChEBI Ontology
Outgoing Relation(s)
PD-118576-A2 (CHEBI:200496) is a macrolide (CHEBI:25106)
IUPAC Name 
(E)-4-[(2R,3R,4R,7S,8R,9S)-2,8-dihydroxy-9-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3,7-dimethyl-6-oxodecan-4-yl]oxy-4-oxobut-2-enoic acid
Manual XrefsDatabases
78440827ChemSpider