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Atractyloside potassium salt

CAT: 0957-S3264-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Atractyloside potassium salt (ATR potassium salt), a toxic diterpenoid glycoside isolated from the fruits of Xanthium sibiricum (Cang'erzi), is a powerful and specific inhibitor of mitochondrial ADP/ATP carriers. Atractyloside potassium salt inhibits chloride channels from mitochondrial membranes of rat heart.
CAS Number
102130-43-8
Synonyms
ATR potassium salt
Target
Chloride Channel
Activity
Transmembrane Transporters
Molecular Formula
C30H44K2O16S2
Storage Conditions
3 years -20°C powder

Chemical Information

Dipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-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-sulfonatooxyoxan-4-yl] sulfate

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CAS Number102130-43-8
PubChem CID12299879
IUPAC Namedipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-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-sulfonatooxyoxan-4-yl] sulfate
Molecular FormulaC30H44K2O16S2
Molecular Weight803.0
Topological Polar Surface Area272
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count50
Formal Charge0
Complexity1440
SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]
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-VCQILIGCSA-L
Chemical Structure
2D Structure
2D structure of Dipotassium;[(2S,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,10S,13R,15S)-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-sulfonatooxyoxan-4-yl] sulfate
CAS: 102130-43-8
CID: 12299879
Formula: C30H44K2O16S2
MW: 803.0
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight803.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass802.1344906
Monoisotopic Mass802.1344906
Topological Polar Surface Area272 Ų
Heavy Atom Count50
Formal Charge0
Complexity1440
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TBW00062Atractyloside potassium salt
HY-N1462-01Atractyloside (potassium salt)
HY-N1462RAtractyloside (potassium salt) (Standard)
441901-01Atractyloside Dipotassium Salt
367007-01Atractyloside, Calcium Salt
MA29759-01Atractyloside sodium salt
TRC-A794540-1MGAtractyloside Calcium Salt

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