Molecule ID: 42608346

IUPAC Name: (E,2S,3R)-2-amino-14-methylhexadec-4-ene-1,3-diol

Description: The molecule is a sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group. It is an aminodiol and a sphingoid. It is a conjugate base of a 14-methylhexadecasphingosine(1+).

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

SELFIES: [C][C][C][Branch1][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/C17H35NO2/c1-3-15(2)12-10-8-6-4-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/b13-11+/t15?,16-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.5 Ų
- LogP: 4.5