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	LMGP08049AGR
Common Name	LPIP2[4',5'](26:2(5E,9Z)/0:0)
Systematic Name	1-(5Z,9E-hexacosadienoyl)-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	868.3540 (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	C35H67O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	DUBQAVIHHBNNFO-FFUHZLCFSA-N
InChI	InChI=1S/C35H67O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-24-25-29(37)49-26-28(36)27-50-56(47,48)53-33-30(38)31(39)34(51-54(41,42)43)35( 32(33)40)52-55(44,45)46/h17-18,21-22,28,30-36,38-40H,2-16,19-20,23-27H2,1H3,(H,4 7,48)(H2,41,42,43)(H2,44,45,46)/b18-17-,22-21+/t28-,30?,31+,32?,33-,34?,35?/m1/s 1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCC /C=C/CC/C=CCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)