Choline Impurity 5

CAT: 1596-AR-C07488-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C07488-01Size:10 Units

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CAS Number

162440-04-2

Molecular Formula

C28H48NO7P

Molecular Weight

541.67

API Name

Choline

Chemical Information

LysoPC(20:5)

LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) is a lysophosphatidylcholine 20:5.

CAS Number	162440-04-2
PubChem CID	11757087
IUPAC Name	[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Formula	C28H48NO7P
Molecular Weight	541.7
XLogP	4
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	23
Heavy Atom Count	37
Formal Charge	0
Complexity	774

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O

InChI

InChI=1S/C28H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h6-7,9-10,12-13,15-16,18-19,27,30H,5,8,11,14,17,20-26H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m1/s1

InChIKey

PDIGSOAOQOXRDU-WJPZTBRDSA-N

Chemical Structure

2D Structure

CAS: 162440-04-2

CID: 11757087

Formula: C28H48NO7P

MW: 541.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	541.7
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	23
Exact Mass	541.31683987
Monoisotopic Mass	541.31683987
Topological Polar Surface Area	105 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	774
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	5
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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