Molecule ID: 86289487

IUPAC Name: 2-aminoethyl [(E,2S,3R)-2-(hexanoylamino)-3-hydroxyoctadec-4-enyl] hydrogen phosphate

Description: The molecule is an N-acylsphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine zwitterion.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCCN)N=C(O)CCCCC

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

InChI: InChI=1S/C26H53N2O6P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-25(29)24(28-26(30)20-17-6-4-2)23-34-35(31,32)33-22-21-27/h18-19,24-25,29H,3-17,20-23,27H2,1-2H3,(H,28,30)(H,31,32)/b19-18+/t24-,25+/m0/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 3.7