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CHEBI:167804 - 3-O-beta-D-Glucopyranosylandrographolide

ChEBI IDCHEBI:167804
ChEBI Name3-O-beta-D-Glucopyranosylandrographolide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O10
Net Charge0
Average Mass512.596
Monoisotopic Mass512.26215
SMILES[H][C@]12CCC(=C)[C@@H](C/C=C3/C(=O)OC[C@H]3O)[C@]1(C)CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(C)CO
InChIInChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1
InChIKeyZWUABKNXVCUVCG-HHPBHMTBSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2542)
ChEBI Ontology
Outgoing Relation(s)
3-O-beta-D-Glucopyranosylandrographolide (CHEBI:167804) is a glycoside (CHEBI:24400)
IUPAC Name 
(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Manual XrefsDatabases
9693919ChemSpider