In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP06029A6R
Common Name	PI(O-22:1(11Z)/15:1(9Z))
Systematic Name	1-(11Z-docosenyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-37:2); PI(O-22:1/15:1)
Exact Mass	862.5935 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C46H87O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	QKSVOGNSOAXFHV-OGTCADDQSA-N
InChI	InChI=1S/C46H87O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-3 6-55-37-39(57-40(47)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-56-59(53,54)58-46-4 4(51)42(49)41(48)43(50)45(46)52/h12,14,19-20,39,41-46,48-52H,3-11,13,15-18,21-38 H2,1-2H3,(H,53,54)/b14-12-,20-19-/t39-,41?,42-,43?,44?,45?,46-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC CCCCCCCCC/C=C\CCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)