Molecule ID: 5282309

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

Description: The molecule is a sphingoid that is sphingosine in which the two amino hydrogens are replaced by amino groups. It has a role as a metabolite and an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is an aminodiol, a sphingoid and a tertiary amino compound. It derives from a sphingosine.

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

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C]

InChI: InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 43.7 Ų
- LogP: 6.3