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CHEBI:188328 - Secaloside A

ChEBI IDCHEBI:188328
ChEBI NameSecaloside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H51NO24
Net Charge0
Average Mass1001.897
Monoisotopic Mass1001.28010
SMILES[H][C@]12COC(=O)C3C(C(=O)O[C@]([H])([C@H]1O)[C@@](CO)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)c1cc(O)c(O[C@@H]2O[C@H](COC(=O)CC4C(=O)Nc5ccccc54)[C@@H](O)[C@H](O)[C@H]2O)cc1C3c1ccc(O)c(OC)c1
InChIInChI=1S/C46H51NO24/c1-63-24-8-16(6-7-22(24)50)30-19-10-25(66-44-38(58)37(57)34(54)27(68-44)13-64-29(52)11-20-17-4-2-3-5-21(17)47-41(20)60)23(51)9-18(19)31-32(30)42(61)65-14-28-35(55)40(69-43(31)62)46(15-49,70-28)71-45-39(59)36(56)33(53)26(12-48)67-45/h2-10,20,26-28,30-40,44-45,48-51,53-59H,11-15H2,1H3,(H,47,60)/t20?,26-,27-,28+,30?,31?,32?,33-,34-,35+,36+,37+,38-,39-,40-,44-,45-,46-/m1/s1
InChIKeyYKJNAQAMDVTTGV-LNPQOITJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
Secaloside A (CHEBI:188328) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name 
[(2R,3S,4S,5R,6S)-6-[[(1R,16S,18R,19S)-7,19-dihydroxy-11-(4-hydroxy-3-methoxyphenyl)-18-(hydroxymethyl)-3,13-dioxo-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,14,17-trioxatetracyclo[14.2.1.04,12.05,10]nonadeca-5,7,9-trien-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate