Molecule ID: 53481777

IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-3-hydroxytetradec-9-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an N-hydroxytetradecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxytetradec-9-enoyl. It has a role as a human urinary metabolite.

SMILES: CCCC/C=C\CCCCCC(O)CC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC

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

InChI: InChI=1S/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 8.9