Choline Impurity 4

CAT: 1596-AR-C07487-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-C07487-05Size:150

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CAS Number

66757-27-5

Molecular Formula

C24H50NO7P

Molecular Weight

495.63

API Name

Choline

Chemical Information

2-Palmitoyl-sn-glycero-3-phosphocholine

2-palmitoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It is a lysophosphatidylcholine 16:0 and a lysophosphatidylcholine(0:0/16:0). It is functionally related to a hexadecanoic acid.

CAS Number	66757-27-5
PubChem CID	15061532
IUPAC Name	[(2R)-2-hexadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Formula	C24H50NO7P
Molecular Weight	495.6
XLogP	5.6
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	24
Heavy Atom Count	33
Formal Charge	0
Complexity	517

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C

InChI

InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1

InChIKey

NEGQHKSYEYVFTD-HSZRJFAPSA-N

Chemical Structure

2D Structure

CAS: 66757-27-5

CID: 15061532

Formula: C24H50NO7P

MW: 495.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	495.6
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	24
Exact Mass	495.33248993
Monoisotopic Mass	495.33248993
Topological Polar Surface Area	105 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	517
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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