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44G

Summary
Name:(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
Formula:C18 H35 O10 P
Formal charge:0
Formula weight:442.438 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
OpenEye OEToolkits1.9.2[(2S)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC
InChIInChI1.03InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyInChI1.03CNAHGDCINXNHER-CVEARBPZSA-N
SMILES_CANONICALCACTVS3.385CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCC
SMILESCACTVS3.385CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC
SMILES_CANONICALOpenEye OEToolkits1.9.2CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC
SMILESOpenEye OEToolkits1.9.2CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC

223790

PDB entries from 2024-08-14

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