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MJI

Summary
Name:1-HEXADECYL-3-TRIFLUOROETHYL-SN-GLYCERO-2-PHOSPHATE METHANE
Synonyms:MJ33 INHIBITOR
Formula:C22 H44 F3 O6 P
Formal charge:0
Formula weight:492.55 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R)-2-(hexadecyloxy)-1-[(2,2,2-trifluoroethoxy)methyl]ethyl methyl hydrogen (R)-phosphate
OpenEye OEToolkits1.5.0[(2R)-1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04FC(F)(F)COCC(OP(=O)(OC)O)COCCCCCCCCCCCCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@@](O)(=O)OC
SMILESCACTVS3.341CCCCCCCCCCCCCCCCOC[CH](COCC(F)(F)F)O[P](O)(=O)OC
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCOC[C@H](COCC(F)(F)F)O[P@](=O)(O)OC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OC
InChIInChI1.03InChI=1S/C22H44F3O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-18-21(31-32(26,27)28-2)19-30-20-22(23,24)25/h21H,3-20H2,1-2H3,(H,26,27)/t21-/m1/s1
InChIKeyInChI1.03XPTFBVFCGHXMRK-OAQYLSRUSA-N

222415

PDB entries from 2024-07-10

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