Phosphocholine

Details

• Internal ID: 3692d6e9-054d-48c5-a96d-1b1f4a5153ce
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines > Phosphocholines
• IUPAC Name: trimethyl(2-phosphonooxyethyl)azanium
• SMILES (Canonical): C[N+](C)(C)CCOP(=O)(O)O
• SMILES (Isomeric): C[N+](C)(C)CCOP(=O)(O)O
• InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
• InChI Key: YHHSONZFOIEMCP-UHFFFAOYSA-O
• Popularity: 6,141 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₅NO₄P+
• Molecular Weight: 184.15 g/mol
• Exact Mass: 184.07386996 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -1.50

Synonyms

• PHOSPHORYLCHOLINE
• choline phosphate
• O-Phosphocholine
• phosphoryl-choline
• CHOP
• 3616-04-4
• trimethyl(2-phosphonooxyethyl)azanium
• CHEBI:18132
• N-Trimethyl-2-aminoethylphosphonate
• N,N,N-trimethyl-2-(phosphonooxy)ethanaminium
• N,N,N-Trimethyl-2-(phosphonooxy)ethan-1-aminium
• Trimethyl(2-(phosphonooxy)ethyl)ammonium
• Phosphocholine cation
• Epitope ID:115009
• SCHEMBL8012
• Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-
• CHEMBL1235161
• DTXSID30861727
• YHHSONZFOIEMCP-UHFFFAOYSA-O
• DB03945
• FT-0778234
• Choline, dihydrogen phosphate (ester) (8CI)
• C00588
• Q576895

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	95.33%	94.01%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.31%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.74%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 1014
• LOTUS: LTS0067810
• wikiData: Q576895