In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029AK2
Common NamePI(O-16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name1-(9Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-
phosphoinositol
SynonymsPI(O-38:6); PI(O-16:1/22:5)
Exact Mass
868.5466 (neutral)    Calculate m/z:
FormulaC47H81O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyOCTSTRRQXJKQSX-KXWJEVASSA-N
InChIInChI=1S/C47H81O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-4
1(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-4
7-45(52)43(50)42(49)44(51)46(47)53/h11,13-14,16-17,19,21-22,24,26,30,32,40,42-47
,49-53H,3-10,12,15,18,20,23,25,27-29,31,33-39H2,1-2H3,(H,54,55)/b13-11-,16-14-,1
9-17-,22-21-,26-24-,32-30-/t40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H
](O)C(O)C(O)C1O)COCCCCCCCC/C=C\CCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)