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	LMGP07059AD8
Common Name	LPIP[4'](22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name	1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoinositol-4- phosphate
Synonyms	-
Exact Mass	724.2625 (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	C31H50O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	AEYOEKSIYHGUDC-FTWBPBRVSA-N
InChI	InChI=1S/C31H50O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(3 3)43-22-24(32)23-44-48(41,42)46-31-28(36)26(34)30(27(35)29(31)37)45-47(38,39)40/ h3-4,6-7,9-10,12-13,15-16,18-19,24,26-32,34-37H,2,5,8,11,14,17,20-23H2,1H3,(H,41 ,42)(H2,38,39,40)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t24-,26+,27?,28?,29?,30? ,31-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(O)C1O)COC(CC/C=CC/C=CC /C=CC/C=CC/C=CC/C=CCC)=O
MS Spectra	-
Status	Active (generated by computational methods)