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CHEBI:192069 - Labadoside

ChEBI IDCHEBI:192069
ChEBI NameLabadoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H42O16
Net Charge0
Average Mass754.738
Monoisotopic Mass754.24729
SMILESCC(=O)c1c(C)c(-c2c(C)c(C(C)=O)c(O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc23)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1
InChIKeyIPWCRHGLKMYWOK-MRAPYLISSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
Labadoside (CHEBI:192069) is a glycoside (CHEBI:24400)
Labadoside (CHEBI:192069) is a lignan (CHEBI:25036)
IUPAC Name 
1-[4-[3-acetyl-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]-1-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
Manual XrefsDatabases
HMDB0036397HMDB
30777161ChemSpider