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SummaryGeometryRelated PDB entries

D3D

Summary
Name:(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
Formula:C40 H77 O10 P
Formal charge:0
Formula weight:749.007 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
OpenEye OEToolkits2.0.6[(2~{S})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01P(OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC\C=C\CCCCCCCC)=O)=O
InChIInChI1.03InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17+/t37-,38+/m1/s1
InChIKeyInChI1.03PAZGBAOHGQRCBP-UCZVXENKSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC/C=C/CCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC

220113

PDB entries from 2024-05-22

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