PIF

(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate

Created: 2010-05-11
Last modified:  2020-05-27

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count5
Bond Count91
Aromatic Bond Count0
2D diagram of PIF
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Chemical Component Summary

Name(2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
SynonymsL-ALPHA-D-MYOPHOSPHATIDYLINOSITOL 4-PHOSPHATE; D(+)SN1,2DI-O-OCTANOYLGLYCERYL
Systematic Name (OpenEye OEToolkits)[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-2-octanoyloxy-propyl] octanoate
FormulaC25 H48 O16 P2
Molecular Weight666.587
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCC
SMILESCACTVS3.370CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O)OC(=O)CCCCCCC
SMILESOpenEye OEToolkits1.7.0CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
Canonical SMILESCACTVS3.370 CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC
Canonical SMILESOpenEye OEToolkits1.7.0 CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
InChIInChI1.03 InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/t17-,20-,21+,22-,23-,24+,25+/m1/s1
InChIKeyInChI1.03 SNIQYSSXZJPPEL-LKTRINTESA-N