Molecule ID: 5496506

IUPAC Name: (E,2R,3S)-2-aminooctadec-4-ene-1,3-diol

Description: The molecule is a (2R,3S)-2-aminooctadec-4-ene-1,3-diol in which the double bond has E geochemistry. It is a conjugate base of a L-erythro-sphingosine(1+). It is an enantiomer of a sphingosine.

SMILES: CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO

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][N][C][O]

InChI: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m1/s1

Molecular Properties:
- Polar Surface Area: 66.5 Ų
- LogP: 5.3