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	LMGP09049AAB
Common Name	LPIP3[3',4',5'](11:0/0:0)
Systematic Name	1-undecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	742.1169 (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	C20H42O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	VXGGILDJOVRZBG-YFBBKPRMSA-N
InChI	InChI=1S/C20H42O21P4/c1-2-3-4-5-6-7-8-9-10-14(22)36-11-13(21)12-37-45(34,35)41-1 7-15(23)18(38-42(25,26)27)20(40-44(31,32)33)19(16(17)24)39-43(28,29)30/h13,15-21 ,23-24H,2-12H2,1H3,(H,34,35)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/t13-,15?,16? ,17-,18+,19?,20?/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(CCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)