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SummaryGeometryRelated PDB entries

3WM

Summary
Name:(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
Formula:C39 H76 O5
Formal charge:0
Formula weight:625.018 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol
OpenEye OEToolkits1.7.6(Z,1R)-1-[(2S)-3-oxidanyl-2-[(E,1S)-1-oxidanyloctadec-8-enoxy]propoxy]octadec-8-en-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(OC(COC(O)CCCCCC\C=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC
InChIInChI1.03InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1
InChIKeyInChI1.03OBURSNHVDFVKSA-YKKXEANNSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCC\C=C/CCCCCC[C@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCC=CCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC=CCCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCCCC/C=C\CCCCCC[C@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/CCCCCCCCC)O
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCC=CCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCCCCCCCC)O

223532

PDB entries from 2024-08-07

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