PC

PHOSPHOCHOLINE

Created:	1999-07-08
Last modified:	2024-09-27

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46 entries where PC is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	26
Chiral Atom Count	0
Bond Count	25
Aromatic Bond Count	0

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Chemical Component Summary
Name	PHOSPHOCHOLINE
Systematic Name (OpenEye OEToolkits)	trimethyl-(2-phosphonooxyethyl)azanium
Formula	C₅ H₁₅ N O₄ P
Molecular Weight	184.151
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OCC[N+](C)(C)C
SMILES	CACTVS	3.341	C[N+](C)(C)CCO[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(C)CCOP(=O)(O)O
Canonical SMILES	CACTVS	3.341	C[N+](C)(C)CCO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N+](C)(C)CCOP(=O)(O)O
InChI	InChI	1.03	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKey	InChI	1.03	YHHSONZFOIEMCP-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank ID	DB03945
Name	N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium
Groups	experimental
Description	Calcium and magnesium salts used therapeutically in hepatobiliary dysfunction.
Synonyms	Choline, dihydrogen phosphate (ester) (8CI) Phosphocholine cation N,N,N-Trimethyl-2-(phosphonooxy)ethanaminium Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)- Phosphorylcholine chloride
Categories	Amines Onium Compounds Phosphorylcholine Quaternary Ammonium Compounds Trimethyl Ammonium Compounds
CAS number	3616-04-4

Drug Targets

Name	Target Sequence	Pharmacological Action
C-reactive protein	MEKLLCFLVLTSLSHAFGQTDMSRKAFVFPKESDTSYVSLKAPLTKPLKA...	unknown
Epididymal sperm-binding protein 1	MTRWSSYLLGWTTFLLYSYESSGGMHEECVFPFTYKGSVYFTCTHIHSLS...	unknown
Gamma-hemolysin component B	MKMNKLVKSSVATSMALLLLSGTANAEGKITPVSVKKVDDKVTLYKTTAT...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682