In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06029AAA
Common NamePI(O-14:0/10:0)
Systematic Name1-tetradecyl-2-decanoyl-sn-glycero-3-phosphoinositol
SynonymsPI(O-24:0); PI(O-14:0/10:0)
Exact Mass
684.4214 (neutral)    Calculate m/z:
FormulaC33H65O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)-
InChIKeyQYZMOANBPDCFCP-ADLBMDDKSA-N
InChIInChI=1S/C33H65O12P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-42-24-26(44-27(34)22-2
0-18-16-10-8-6-4-2)25-43-46(40,41)45-33-31(38)29(36)28(35)30(37)32(33)39/h26,28-
33,35-39H,3-25H2,1-2H3,(H,40,41)/t26-,28?,29-,30?,31?,32?,33-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCCCCCC
CCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)