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A1L42

Summary
Name:(1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE
Synonyms:[(2~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] (~{E})-octadec-9-enoate
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~{S})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate

Chemical Descriptors

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

248335

PDB entries from 2026-01-28

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