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SummaryGeometryRelated PDB entries

WR6

Summary
Name:[(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate
Formula:C40 H79 O10 P
Formal charge:0
Formula weight:751.023 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1
InChIKeyInChI1.06QVTMHGKJALUQCM-XPSQVAKYSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(CO)O

223532

PDB entries from 2024-08-07

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