Molecule ID: 52931110

IUPAC Name: [(E,2S,3R)-2-amino-3-hydroxyhexadec-4-enyl] dihydrogen phosphate

Description: The molecule is a sphingoid 1-phosphate that is hexadecasphing-4-enine substituted by a phospho group at position 1. It has a role as a mouse metabolite. It derives from a hexadecasphing-4-enine.

SMILES: CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O]

InChI: InChI=1S/C16H34NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)15(17)14-22-23(19,20)21/h12-13,15-16,18H,2-11,14,17H2,1H3,(H2,19,20,21)/b13-12+/t15-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 0.8