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CHEBI:226107 - Etnangien methyl ester

ChEBI IDCHEBI:226107
ChEBI NameEtnangien methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H78O11
Net Charge0
Average Mass855.163
Monoisotopic Mass854.55441
SMILESCOC(=O)CC/C(C)=C/[C@@H](O)C/C=C/C=C/C=C/C=C/C=C/C(C)=C/[C@@H](O)[C@@H](C)[C@@H]1C[C@H](O)CCC[C@H](OC)C/C=C\C=C\C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O1
InChIInChI=1S/C50H78O11/c1-35(23-18-14-12-10-9-11-13-15-20-25-41(51)31-36(2)29-30-47(55)60-8)32-44(53)38(4)46-33-42(52)26-22-28-43(59-7)27-21-17-16-19-24-37(3)49(57)40(6)50(58)39(5)45(54)34-48(56)61-46/h9-21,23,31-32,37-46,49-54,57-58H,22,24-30,33-34H2,1-8H3/b10-9+,13-11+,14-12+,19-16+,20-15+,21-17-,23-18+,35-32+,36-31+/t37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,49+,50-/m0/s1
InChIKeyMAHWDQYQMAFDQA-OMDLFXFFSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (18826315)
ChEBI Ontology
Outgoing Relation(s)
Etnangien methyl ester (CHEBI:226107) is a macrolide (CHEBI:25106)
IUPAC Name 
methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-4,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
Manual XrefsDatabases
78438334ChemSpider