In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06019ABN
Common NamePI(10:0/20:4(7E,10E,13E,16E))
Systematic Name1-decanoyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(30:4); PI(10:0_20:4)
Exact Mass
774.4319 (neutral)    Calculate m/z:
FormulaC39H67O13P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub ClassDiacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)-
InChIKeyLUWJQUIWIRVXNH-OWTWITTGSA-N
InChIInChI=1S/C39H67O13P/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/h7,9,12-13,15-16,18-19,31,34-39,42-46H,3-6,8,10-11,14,17,20-30H2,1
-2H3,(H,47,48)/b9-7+,13-12+,16-15+,19-18+/t31-,34?,35-,36?,37?,38?,39-/m1/s1
SMILES[C@]([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C
(O)C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)