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	LMGP09049AB0
Common Name	LPIP3[3',4',5'](24:1(15Z)/0:0)
Systematic Name	1-(15Z-tetracosenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	922.3047 (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	C33H66O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	MLFPPFOHEQUVDY-SCSANNOBSA-N
InChI	InChI=1S/C33H66O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2 3-27(35)49-24-26(34)25-50-58(47,48)54-30-28(36)31(51-55(38,39)40)33(53-57(44,45) 46)32(29(30)37)52-56(41,42)43/h9-10,26,28-34,36-37H,2-8,11-25H2,1H3,(H,47,48)(H2 ,38,39,40)(H2,41,42,43)(H2,44,45,46)/b10-9-/t26-,28?,29?,30-,31+,32?,33?/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)COC(CCCCCCCCCCCCC/C=CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)