Molecule ID: 70698992

IUPAC Name: 2-aminoethyl [(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxytetradec-4-enyl] hydrogen phosphate

Description: The molecule is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. It is a ceramide phosphoethanolamine (36:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an erucic acid.

SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OCCN)[C@H](O)/C=C/CCCCCCCCC

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

InChI: InChI=1S/C38H75N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-12-10-8-6-4-2/h15-16,29,31,36-37,41H,3-14,17-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b16-15-,31-29+/t36-,37+/m0/s1

Molecular Properties:
- Polar Surface Area: 131.0 Ų
- LogP: 9.2