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Okadaic acid ammonium salt

CAT: 0013-GTR19190113Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190113Size:25 mg
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Description
Okadaic acid ammonium salt is a potent and selective inhibitor of protein phosphatases, primarily PP2A. It is widely used in research to study cellular signaling, tumor promotion, and neurodegenerative disease models such as Alzheimer's by inducing hyperphosphorylation of proteins like tau in vitro and in vivo.
CAS Number
175522-42-6
Smiles
N.[H][C@]1 (CC (C) =C[C@@]2 (O[C@H] (C[C@@] (C) (O) C (O) =O) CC[C@H]2O) O1) [C@H] (C) \C=C\[C@H]1CC[C@@]2 (CC[C@@]3 ([H]) O[C@] ([H]) ([C@@H] (O) C[C@H] (C) [C@@]4 ([H]) O[C@@]5 (CCCCO5) CC[C@H]4C) C (=C) [C@@H] (O) [C@]3 ([H]) O2) O1 |c:4|
Molecular Formula
C44H71NO13
Molecular Weight
822.046
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DL-Okadaic acid ammonium salt

See also: okadaic acid ammonium salt (annotation moved to).

CAS Number175522-42-6
PubChem CID74763993
IUPAC Nameazanium 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate
Molecular FormulaC44H71NO13
Molecular Weight822.0
Topological Polar Surface Area187
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count58
Formal Charge0
Complexity1510
SMILES
CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)[O-])O)O)C)O)O.[NH4+]
InChI
InChI=1S/C44H68O13.H3N/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42;/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49);1H3
InChIKey
ZBOMSHVRJSJGNR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DL-Okadaic acid ammonium salt
CAS: 175522-42-6
CID: 74763993
Formula: C44H71NO13
MW: 822.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight822.0
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass821.49254132
Monoisotopic Mass821.49254132
Topological Polar Surface Area187 Ų
Heavy Atom Count58
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count17
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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