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

7Q9

Summary
Name:[(2~{R})-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] (~{Z})-octadec-9-enoate
Formula:C29 H57 N O8 P
Formal charge:1
Formula weight:578.739 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-4,10-dioxo-7-(propanoyloxy)-3,5,9-trioxa-4lambda~5~-phosphaheptacos-18-en-1-aminium
OpenEye OEToolkits2.0.7trimethyl-[2-[[(2~{R})-3-[(~{Z})-octadec-9-enoyl]oxy-2-propanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC
InChIInChI1.03InChI=1S/C29H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(32)35-25-27(38-28(31)7-2)26-37-39(33,34)36-24-23-30(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-/t27-/m1/s1
InChIKeyInChI1.03WGQFZGXSOWUAAH-GTPZACKGSA-O
SMILES_CANONICALCACTVS3.385CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
SMILESCACTVS3.385CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon