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	LMGP09049AAG
Common Name	LPIP3[3',4',5'](15:0/0:0)
Systematic Name	1-pentadecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	798.1795 (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	C24H50O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	ZUWGXSTWFAUZCK-HBMDLJJOSA-N
InChI	InChI=1S/C24H50O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(26)40-15-17(25)16-41-4 9(38,39)45-21-19(27)22(42-46(29,30)31)24(44-48(35,36)37)23(20(21)28)43-47(32,33) 34/h17,19-25,27-28H,2-16H2,1H3,(H,38,39)(H2,29,30,31)(H2,32,33,34)(H2,35,36,37)/ t17-,19?,20?,21-,22+,23?,24?/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(CCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)