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D21

Summary
Name:(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
Formula:C37 H71 O8 P
Formal charge:0
Formula weight:674.929 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
OpenEye OEToolkits2.0.6[(2~{R})-1-hexadecanoyloxy-3-phosphonooxy-propan-2-yl] octadec-9-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChIInChI1.03InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1
InChIKeyInChI1.03OPVZUEPSMJNLOM-PGUFJCEWSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits2.0.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC

219140

PDB entries from 2024-05-01

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