PIE

1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL

Created: 2002-09-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge-1
Atom Count137
Chiral Atom Count5
Bond Count137
Aromatic Bond Count0
2D diagram of PIE
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Chemical Component Summary

Name1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL
Systematic Name (OpenEye OEToolkits)[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxy-propyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
FormulaC43 H80 O13 P
Molecular Weight836.061
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC
InChIInChI1.03 InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1
InChIKeyInChI1.03 PDLAMJKMOKWLAJ-OJERQSHOSA-M

Drug Info: DrugBank

DrugBank IDDB02144 
Name1,2-diacyl-sn-glycero-3-phosphoinositol
Groups experimental
Synonyms1,2-diacyl-sn-glycero-3-phosphoinositol

Drug Targets

NameTarget SequencePharmacological ActionActions
Phosphatidylinositol transfer protein alpha isoformMVLLKEYRVILPVSVDEYQVGQLYSVAEASKNETGGGEGVEVLVNEPYEK...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682