Molecule ID: 45266822

IUPAC Name: 2-[[(2R,3R,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

Description: The molecule is a galactose phosphate consisting of N-acetyl-D-galactosamine having a choline phosphate group at the 6-position. It is a member of phosphocholines and a galactose phosphate. It derives from a N-acetyl-D-galactosamine.

SMILES: CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)[C@@H]1O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C13H27N2O9P/c1-8(16)14-10-12(18)11(17)9(24-13(10)19)7-23-25(20,21)22-6-5-15(2,3)4/h9-13,17-19H,5-7H2,1-4H3,(H-,14,16,20,21)/p+1/t9-,10-,11+,12-,13?/m1/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: -3.6