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	LMGP06029ABX
Common Name	PI(O-14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name	1-tetradecyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3- phosphoinositol
Synonyms	PI(O-36:6); PI(O-14:0/22:6)
Exact Mass	840.5153 (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	C45H77O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	ICRYLGDOCKKBII-DRWVXRBNSA-N
InChI	InChI=1S/C45H77O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-3 9(46)56-38(36-54-35-33-31-29-27-25-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(5 0)41(48)40(47)42(49)44(45)51/h5,7,11,13,17-18,20-21,23-24,28,30,38,40-45,47-51H, 3-4,6,8-10,12,14-16,19,22,25-27,29,31-37H2,1-2H3,(H,52,53)/b7-5-,13-11-,18-17-,2 1-20-,24-23-,30-28-/t38-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES	[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(COP(=O)(O)O[C@@H]1C(O)[ C@H](O)C(O)C(O)C1O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)