EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:213376 - PD-118576-A3

ChEBI IDCHEBI:213376
ChEBI NamePD-118576-A3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H58O12
Net Charge0
Average Mass706.870
Monoisotopic Mass706.39283
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@@]2(OC)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C)O2)OC1=O
InChIInChI=1S/C38H58O12/c1-21-13-12-14-29(45-9)36(49-37(44)30(46-10)19-22(2)18-24(4)34(42)23(3)17-21)26(6)35(43)27(7)38(47-11)20-31(25(5)28(8)50-38)48-33(41)16-15-32(39)40/h12-16,18-19,23-29,31,34-36,42-43H,17,20H2,1-11H3,(H,39,40)/b14-12-,16-15+,21-13-,22-18-,30-19+/t23-,24+,25+,26-,27-,28+,29-,31+,34-,35+,36+,38+/m0/s1
InChIKeyZWMTYHCJEIXKOA-ULDKXOEBSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1021/np50084a008)
ChEBI Ontology
Outgoing Relation(s)
PD-118576-A3 (CHEBI:213376) is a macrolide (CHEBI:25106)
IUPAC Name 
(E)-4-[(2R,4R,5R,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(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]pentan-2-yl]-2-methoxy-5,6-dimethyloxan-4-yl]oxy-4-oxobut-2-enoic acid
Manual XrefsDatabases
78441127ChemSpider