In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP06039AOH
Common NamePI(P-20:0/17:2(9Z,12Z))
Systematic Name1-(1Z-eicosenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoinositol
SynonymsPI(P-37:2); PI(P-20:0/17:2)
Exact Mass
860.5779 (neutral)    Calculate m/z:
FormulaC46H85O12P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphoinositols [GP06]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphoinositols [GP0603]
PubChem Compound ID (CID)-
InChIKeyKNQSKOYIVAQKTO-PZDXFZPPSA-N
InChIInChI=1S/C46H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-55-3
7-39(38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52)57-40(47)35-33-31-29-
27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,34,36,39,41-46,48-52H,3-9,11,13-15,
17,19-33,35,37-38H2,1-2H3,(H,53,54)/b12-10-,18-16-,36-34-/t39-,41?,42-,43?,44?,4
5?,46-/m1/s1
SMILES[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1
O)CO/C=C\CCCCCCCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)