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CHEBI:205954 - Bartoloside I

ChEBI IDCHEBI:205954
ChEBI NameBartoloside I
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H61Cl3O6
Net Charge0
Average Mass696.237
Monoisotopic Mass694.35337
SMILESCCCCCCCC(Cl)(Cl)CCCCCc1cc(O)c(CCCCCC(Cl)CCCCCC)c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C36H61Cl3O6/c1-3-5-7-9-16-22-36(38,39)23-17-11-12-18-27-24-30(40)29(21-15-10-14-20-28(37)19-13-8-6-4-2)32(25-27)45-35-34(43)33(42)31(41)26-44-35/h24-25,28,31,33-35,40-43H,3-23,26H2,1-2H3/t28?,31-,33+,34-,35+/m1/s1
InChIKeyLWFZKXMCJDHBNJ-SLKDEOFASA-N
Species of MetaboliteComponentSourceComments
Synechocystis salina LEGE 06099 (ncbitaxon:945781) - PubMed (27680198)
ChEBI Ontology
Outgoing Relation(s)
Bartoloside I (CHEBI:205954) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(6,6-dichlorotridecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol
Manual XrefsDatabases
58197379ChemSpider