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INB

Summary
Name:1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL SULFIDE
Formula:C26 H54 N O6 P S
Formal charge:0
Formula weight:539.749 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2R)-2-(acetylamino)-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen (R)-phosphate
OpenEye OEToolkits1.5.0[(2R)-2-acetamido-3-octadecoxy-propyl] 2-methylsulfanylethyl hydrogen phosphate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(OCC(NC(=O)C)COCCCCCCCCCCCCCCCCCC)(OCCSC)O
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCCSC)NC(C)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C
InChIInChI1.03InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1
InChIKeyInChI1.03ZULTVWFLRZJENJ-AREMUKBSSA-N

218853

PDB entries from 2024-04-24

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