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	LMGP09059AAN
Common Name	LPIP3[3',4',5'](O-22:1(11Z)/0:0)
Systematic Name	1-(11Z-docosenyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	880.2942 (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	C31H64O20P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoalkylglycerophosphoinositol trisphosphates [GP0905]
PubChem Compound ID (CID)	-
InChIKey	AWDFOHDFEROCQZ-LWSDWPKQSA-N
InChI	InChI=1S/C31H64O20P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-4 6-23-25(32)24-47-55(44,45)51-28-26(33)29(48-52(35,36)37)31(50-54(41,42)43)30(27( 28)34)49-53(38,39)40/h11-12,25-34H,2-10,13-24H2,1H3,(H,44,45)(H2,35,36,37)(H2,38 ,39,40)(H2,41,42,43)/b12-11-/t25-,26?,27?,28-,29+,30?,31?/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1 O)COCCCCCCCCCC/C=CCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)