Compound class:
Metabolite
Comment: N,N-Dimethylsphingosine is a natural metabolite. It can be produced synthetically.
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
3
|
Hydrogen bond donors
|
2
|
Rotatable bonds
|
16
|
Topological polar surface area
|
43.7
|
Molecular weight
|
327.31
|
XLogP
|
6.65
|
No. Lipinski's rules broken
|
2
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CCCCCCCCCCCCCC=CC(C(N(C)C)CO)O
|
Isomeric SMILES
|
CCCCCCCCCCCCC/C=C/[C@@H]([C@H](N(C)C)CO)O
|
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+/m1/s1
|
InChI Key
|
YRXOQXUDKDCXME-QWKHPXNBSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|