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GEL

Summary
Name:1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE
Formula:C20 H45 N O8 P2
Formal charge:0
Formula weight:489.521 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R)-2-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octyloxy)methyl]ethyl hydrogen (S)-heptylphosphonate
OpenEye OEToolkits1.5.0[1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-octoxy-propan-2-yl]oxy-heptyl-phosphinic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(OCC(OP(=O)(O)CCCCCCC)COCCCCCCCC)(OCCN)O
SMILES_CANONICALCACTVS3.341CCCCCCCCOC[C@H](CO[P@@](O)(=O)OCCN)O[P@](O)(=O)CCCCCCC
SMILESCACTVS3.341CCCCCCCCOC[CH](CO[P](O)(=O)OCCN)O[P](O)(=O)CCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCOCC(CO[P@](=O)(O)OCCN)O[P@](=O)(CCCCCCC)O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCOCC(COP(=O)(O)OCCN)OP(=O)(CCCCCCC)O
InChIInChI1.03InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m1/s1
InChIKeyInChI1.03RCCNUBYROFOKAU-HXUWFJFHSA-N

221051

PDB entries from 2024-06-12

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