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CHEBI:186512 - Sagittain B

ChEBI IDCHEBI:186512
ChEBI NameSagittain B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H40O19
Net Charge0
Average Mass752.675
Monoisotopic Mass752.21638
SMILESCC(=O)O[C@H]1C(C)O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4OC(C)[C@H](O)[C@H](O)C4O)cc(O)c3c2=O)[C@@H](O)C1O[C@@H]1OC[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C34H40O19/c1-11-21(39)24(42)26(44)33(47-11)50-16-8-17(37)20-19(9-16)51-29(14-4-6-15(36)7-5-14)30(23(20)41)53-34-27(45)31(28(12(2)48-34)49-13(3)35)52-32-25(43)22(40)18(38)10-46-32/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11?,12?,18-,21+,22+,24+,25?,26?,27+,28+,31?,32+,33+,34-/m1/s1
InChIKeyXPOMJTXGTOOETR-ORIIILSBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Sagittain B (CHEBI:186512) is a flavonoids (CHEBI:72544)
Sagittain B (CHEBI:186512) is a glycoside (CHEBI:24400)
IUPAC Name 
[(3S,5S,6R)-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
Manual XrefsDatabases
24844645ChemSpider
LMPK12111903LIPID MAPS