Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

9PE

Summary
Name:(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
Synonyms:3-SN-PHOSPHATIDYLETHANOLAMINE
Formula:C30 H60 N O8 P
Formal charge:0
Formula weight:593.773 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
OpenEye OEToolkits1.5.0[(2R)-1-(2-aminoethoxy-hydroxy-phosphoryl)oxy-3-heptanoyloxy-propan-2-yl] octadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCC
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P@](O)(=O)OCCN
SMILESCACTVS3.341CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P@@](=O)(O)OCCN
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN
InChIInChI1.03InChI=1S/C30H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1
InChIKeyInChI1.03RWBMCOYSJCETON-MUUNZHRXSA-N

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon