EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221447 - Bartoloside B

ChEBI IDCHEBI:221447
ChEBI NameBartoloside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H76Cl2O10
Net Charge0
Average Mass835.988
Monoisotopic Mass834.48155
SMILESCCCCCCCCCC(Cl)CCCCCc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c(CCCCCC(Cl)CCCCCC)c(O)c1[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C44H76Cl2O10/c1-4-6-8-10-11-12-17-23-32(46)24-18-13-15-21-30-27-35(56-44-42(53)40(51)37(48)29(3)55-44)33(26-20-14-19-25-31(45)22-16-9-7-5-2)38(49)36(30)43-41(52)39(50)34(47)28-54-43/h27,29,31-32,34,37,39-44,47-53H,4-26,28H2,1-3H3/t29-,31?,32?,34+,37-,39-,40+,41+,42+,43-,44-/m0/s1
InChIKeyRVFXECPBKXNNPT-OAOLDTQYSA-N
Species of MetaboliteComponentSourceComments
Nodosilinea (ncbitaxon:1120752) - PubMed (26235728)
ChEBI Ontology
Outgoing Relation(s)
Bartoloside B (CHEBI:221447) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3R,4R,5R,6S)-2-[2-(6-chlorododecyl)-5-(6-chloropentadecyl)-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy]-6-methyloxane-3,4,5-triol
Manual XrefsDatabases
40256553ChemSpider