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CHEBI:227898 - Cocosolide

ChEBI IDCHEBI:227898
ChEBI NameCocosolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H76O16
Net Charge0
Average Mass885.098
Monoisotopic Mass884.51334
SMILESCC[C@@H]1C[C@H]1[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3O)C(C)(C)[C@H](CC(=O)O[C@H]([C@@H]3C[C@H]3CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4O)C(C)(C)[C@H](CC(=O)O1)O3)O2
InChIInChI=1S/C46H76O16/c1-11-23-13-27(23)29-15-25-17-33(61-43-39(49)41(53-9)31(51-7)21-55-43)45(3,4)36(57-25)20-38(48)60-30(28-14-24(28)12-2)16-26-18-34(46(5,6)35(58-26)19-37(47)59-29)62-44-40(50)42(54-10)32(52-8)22-56-44/h23-36,39-44,49-50H,11-22H2,1-10H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,39-,40-,41+,42+,43+,44+/m1/s1
InChIKeyUZEBHYHXOFOAPB-FITCGFMWSA-N
Species of MetaboliteComponentSourceComments
Symploca (ncbitaxon:105591) - PubMed (27139508)
ChEBI Ontology
Outgoing Relation(s)
Cocosolide (CHEBI:227898) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,5S,7R,9S,11S,15S,17R,19S)-5,15-bis[(1R,2R)-2-ethylcyclopropyl]-9,19-bis[[(2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-10,10,20,20-tetramethyl-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
Manual XrefsDatabases
58196873ChemSpider