In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06039DEH
Common NamePI(P-14:0/20:1(13E))
Systematic Name1-(1Z-tetradecenyl)-2-(13E-eicosenoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(P-34:1); PI(P-14:0/20:1)
Exact Mass
820.5466 (neutral)    Calculate m/z:
FormulaC43H81O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoinositols [GP0603]
PubChem Compound ID (CID)-
InChIKeyUKVGFHGYBSRZGM-ULUSBQJLSA-N
InChIInChI=1S/C43H81O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(44)5
4-36(34-52-33-31-29-27-25-23-16-14-12-10-8-6-4-2)35-53-56(50,51)55-43-41(48)39(4
6)38(45)40(47)42(43)49/h13,15,31,33,36,38-43,45-49H,3-12,14,16-30,32,34-35H2,1-2
H3,(H,50,51)/b15-13+,33-31-/t36-,38?,39-,40?,41?,42?,43-/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)CO/C=C\CCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)