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0V9

Summary
Name:(19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate
Formula:C37 H72 N O8 P
Formal charge:0
Formula weight:689.943 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate
OpenEye OEToolkits1.7.6[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] hexadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
InChIInChI1.03InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1
InChIKeyInChI1.03CZOSTDZGCCEZTJ-WMHOIYFHSA-N
SMILES_CANONICALCACTVS3.370CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC
SMILESCACTVS3.370CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC

246704

PDB entries from 2025-12-24

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