In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06010014
Common NamePI(12:0/14:1(9Z))
Systematic Name1-dodecanoyl-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(26:1); PI(12:0_14:1)
Exact Mass
724.4163 (neutral)    Calculate m/z:
FormulaC35H65O13P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub ClassDiacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)-
InChIKeyNPNBTLIOMUVOAF-OADJDBSASA-N
InChIInChI=1S/C35H65O13P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(37)47-27(25-45-28(36)2
3-21-19-17-15-12-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)4
2/h9,11,27,30-35,38-42H,3-8,10,12-26H2,1-2H3,(H,43,44)/b11-9-/t27-,30?,31-,32?,3
3?,34?,35-/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(
CCCCCCCCCCC)=O
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms49Rings1Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
727.88Topological Polar
Surface Area
209.51Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
13
 logP7.90Molar
Refractivity
188.78