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CHEBI:221455 - Bartoloside C

ChEBI IDCHEBI:221455
ChEBI NameBartoloside C
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FormulaC44H77ClO10
Net Charge0
Average Mass801.543
Monoisotopic Mass800.52053
SMILESCCCCCCCCCCCCc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(CCCCCC(Cl)CCCCCCCCC)c([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C44H77ClO10/c1-4-6-8-10-12-13-14-16-18-23-27-33-35(55-44-42(52)40(50)37(47)30(3)54-44)28-31(36(38(33)48)43-41(51)39(49)34(46)29-53-43)24-20-19-22-26-32(45)25-21-17-15-11-9-7-5-2/h28,30,32,34,37,39-44,46-52H,4-27,29H2,1-3H3/t30-,32?,34+,37-,39-,40+,41+,42+,43-,44-/m0/s1
InChIKeyHCBVATPLVALITE-MEMNPCRQSA-N
Species of MetaboliteComponentSourceComments
Nodosilinea (ncbitaxon:1120752) - PubMed (26235728)
ChEBI Ontology
Outgoing Relation(s)
Bartoloside C (CHEBI:221455) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3R,4R,5R,6S)-2-[5-(6-chloropentadecyl)-2-dodecyl-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenoxy]-6-methyloxane-3,4,5-triol
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