In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06019ABC
Common NamePI(10:0/20:1(13E))
Systematic Name1-decanoyl-2-(13E-eicosenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(30:1); PI(10:0_20:1)
Exact Mass
780.4789 (neutral)    Calculate m/z:
FormulaC39H73O13P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub ClassDiacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)-
InChIKeyLKWHBKPZRQZUQR-CVUMXXJHSA-N
InChIInChI=1S/C39H73O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-33(41)5
1-31(29-49-32(40)27-25-23-21-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)3
6(44)38(39)46/h12-13,31,34-39,42-46H,3-11,14-30H2,1-2H3,(H,47,48)/b13-12+/t31-,3
4?,35-,36?,37?,38?,39-/m1/s1
SMILES[C@]([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1
O)COC(CCCCCCCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)