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	LMGP09049ABK
Common Name	LPIP3[3',4',5'](20:4(5Z,8Z,11Z,13E)/0:0)
Systematic Name	1-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycero-3-phosphoinositol-3,4,5- trisphosphate
Synonyms	-
Exact Mass	860.1952 (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	C29H52O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	TVMIZJASDPFXDH-AEHRWOENSA-N
InChI	InChI=1S/C29H52O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)45-2 0-22(30)21-46-54(43,44)50-26-24(32)27(47-51(34,35)36)29(49-53(40,41)42)28(25(26) 33)48-52(37,38)39/h7-10,12-13,15-16,22,24-30,32-33H,2-6,11,14,17-21H2,1H3,(H,43, 44)(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)/b8-7+,10-9-,13-12-,16-15-/t22-,24?,25 ?,26-,27+,28?,29?/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(CCC/C=CC/C=CC/C=CC=CCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)