Molecule ID: 12991068

IUPAC Name: (E,2S,3R)-2-aminooctadec-4-ene-1,3,6-triol

Description: The molecule is a sphingoid that is sphingosine with an additional hydroxy group at position 6 It has a role as a metabolite. It is a sphingoid, an amino alcohol and a triol. It derives from a sphingosine.

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

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

InChI: InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/b14-13+/t16?,17-,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: 3.8