Mid0067: Fingolimod


Name
Fingolimod
IUPAC Name
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
Molecular Formula
C19H33NO2
Molecular Weight
307.5
Exact Mass
307.2511293
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N
InChIKey
KKGQTZUTZRNORY-UHFFFAOYSA-N
InChI
InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
Other Databases Link
CID_107970
Structure
Classification
Alcohols
Crops containing this metabolite
sweet_potato
maize
soy
cassava
wheat
rice
Related MS2T Accessions