In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029AAM
Common NamePI(O-14:0/17:1(9Z))
Systematic Name1-tetradecyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(O-31:1); PI(O-14:0/17:1)
Exact Mass
780.5153 (neutral)    Calculate m/z:
FormulaC40H77O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyGNTCRIPWDLYFHK-VHWUYFARSA-N
InChIInChI=1S/C40H77O12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34(41)51-33(31-4
9-30-28-26-24-22-20-16-14-12-10-8-6-4-2)32-50-53(47,48)52-40-38(45)36(43)35(42)3
7(44)39(40)46/h15,17,33,35-40,42-46H,3-14,16,18-32H2,1-2H3,(H,47,48)/b17-15-/t33
-,35?,36-,37?,38?,39?,40-/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)C
OCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)