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	LMGP09049AA8
Common Name	LPIP3[3',4',5'](19:0/0:0)
Systematic Name	1-nonadecanoyl-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	854.2421 (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	C28H58O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	CEIXFBNGKFHIHQ-HGYBDVTQSA-N
InChI	InChI=1S/C28H58O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(30)44-19-2 1(29)20-45-53(42,43)49-25-23(31)26(46-50(33,34)35)28(48-52(39,40)41)27(24(25)32) 47-51(36,37)38/h21,23-29,31-32H,2-20H2,1H3,(H,42,43)(H2,33,34,35)(H2,36,37,38)(H 2,39,40,41)/t21-,23?,24?,25-,26+,27?,28?/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(CCCCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)