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Palmitoyl Thio-PC

CAT: 0024-sc-205426Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-205426Size:1 mg
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CAS Number
113881-60-0

Chemical Information

1-Palmitoyl-2-thiopalmitoyl phosphatidylcholine

chromogenic substrate of phospholipase A2

CAS Number113881-60-0
PubChem CID195048
IUPAC Name[(2R)-3-hexadecanoyloxy-2-hexadecanoylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular FormulaC40H80NO7PS
Molecular Weight750.1
XLogP14
Topological Polar Surface Area127
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count40
Heavy Atom Count50
Formal Charge0
Complexity831
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C40H80NO7PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-49(44,45)47-35-34-41(3,4)5)50-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1
InChIKey
CJNCGLSWHABGOT-KXQOOQHDSA-N
Chemical Structure
2D Structure
2D structure of 1-Palmitoyl-2-thiopalmitoyl phosphatidylcholine
CAS: 113881-60-0
CID: 195048
Formula: C40H80NO7PS
MW: 750.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight750.1
XLogP314
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count40
Exact Mass749.53931206
Monoisotopic Mass749.53931206
Topological Polar Surface Area127 Ų
Heavy Atom Count50
Formal Charge0
Complexity831
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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