CHEBI:177574 - Atractyloside (potassium salt)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Atractyloside (potassium salt)
ChEBI ID CHEBI:177574
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O16S2.K.K
Net Charge 0
Average Mass 802.980
Monoisotopic Mass 802.13449
InChI InChI=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
InChIKey IUCNQFHEWLYECJ-HUEDHIAJSA-L
SMILES [K+].[K+].S(OC1C(OC(=O)CC(C)C)C(OC2C[C@]3(C4[C@]5(CC(CC4)C(C5O)=C)CCC3C(C2)C(O)=O)C)OC(C1OS([O-])(=O)=O)CO)([O-])(=O)=O
ChEBI Ontology
Outgoing 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
atractyloside ChEBI
Manual Xref Database
146156250 Pubchem accession
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Last Modified
28 September 2021