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CHEBI:177574 - Atractyloside (potassium salt)

Default Structure
ChEBI IDCHEBI:177574
ChEBI NameAtractyloside (potassium salt)
Stars
Last Modified28 September 2021
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O16S2.2K
Net Charge0
Average Mass802.996
Monoisotopic Mass802.13449
SMILESC=C1C2CCC3[C@]4(C)CC(OC5OC(CO)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C5OC(=O)CC(C)C)CC(C(=O)O)C4CC[C@]3(C2)C1O.[K+].[K+]
InChIInChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16?,17?,18?,19?,20?,21?,23?,24?,25?,26?,28?,29-,30-;;/m1../s1
InChIKeyIUCNQFHEWLYECJ-HUEDHIAJSA-L
ChEBI Ontology
Outgoing Relation(s)
Atractyloside (potassium salt) (CHEBI:177574) is a pyridines (CHEBI:26421)
IUPAC Name 
dipotassium;[2-[[(1R,9R)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulonatooxyoxan-4-yl] sulate
Synonym  Source
atractylosideChEBI
Manual XrefsDatabases
146156250PubChem Compound