Molecule ID: 86290044

IUPAC Name: [(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]azanium

Description: The molecule is a cationic sphingoid that is the conjugate acid of 4-hydroxysphing-8-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-8-sphingenine.

SMILES: CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO

SELFIES: [C][C][C][C][C][C][C][C][C][/C][=C][/C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]

InChI: InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10+/t16-,17+,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 88.3 Ų
- LogP: 3.7