Marvin  04131109242D          

 11 10  0  0  0  0            999 V2000
   10.8729   -8.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5873   -8.1406    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1584   -8.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -8.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296   -8.1406    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3171   -8.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -7.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -7.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3018   -8.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5873   -7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3849   -7.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  CHG  1   2   1
M  END
> <ID>
CHEBI:18132

> <NAME>
phosphocholine

> <DEFINITION>
The phosphate of choline; and the parent compound of the phosphocholine family.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:3667; CHEBI:44707; CHEBI:12720; CHEBI:23214; CHEBI:13986

> <SYNONYM>
Trimethyl(2-(phosphonooxy)ethyl)ammonium; Phosphorylcholine; Phosphoryl-choline; Phosphocholine; PHOSPHOCHOLINE; O-phosphocholine; O-Phosphocholine; N-Trimethyl-2-aminoethylphosphonate; ChoP; Choline phosphate

> <IUPAC_NAME>
N,N,N-trimethyl-2-(phosphonooxy)ethanaminium

> <FORMULA>
C5H15NO4P

> <MASS>
184.15070

> <MONOISOTOPIC_MASS>
184.07332

> <CHARGE>
1

> <SMILES>
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

> <INCHIKEY>
YHHSONZFOIEMCP-UHFFFAOYSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
1784889

> <CAS_REGISTRY_NUMBER>
107-73-3

> <GMELIN_REGISTRY_NUMBER>
2594827

> <REAXYS_REGISTRY_NUMBER>
1784889

> <CHEMIDPLUS>
107-73-3

> <DRUGBANK_ACCESSION>
DB03945

> <KEGG_COMPOUND_ACCESSION>
C00588

> <KNAPSACK_ACCESSION>
C00007299

> <PDBECHEM_ACCESSION>
PC

> <PUBMED_CITATION>
10456913; 10596404; 10811914; 11437497; 11908950; 15267227; 15583011; 18684852; 19369878; 19748321; 19758165; 23572077; 24012478; 6420466; 6790611; 7450902

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