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	LMGP09049AAR
Common Name	LPIP3[3',4',5'](18:1(13Z)/0:0)
Systematic Name	1-(13Z-octadecenoyl)-sn-glycero-3-phosphoinositol-3,4,5-trisphosphate
Synonyms	-
Exact Mass	838.2108 (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	C27H54O21P4
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol trisphosphates [GP09]
Sub Class	Monoacylglycerophosphoinositol trisphosphates [GP0904]
PubChem Compound ID (CID)	-
InChIKey	MXLANPBFDPDCKQ-GOALKPCFSA-N
InChI	InChI=1S/C27H54O21P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)43-18-20(2 8)19-44-52(41,42)48-24-22(30)25(45-49(32,33)34)27(47-51(38,39)40)26(23(24)31)46- 50(35,36)37/h5-6,20,22-28,30-31H,2-4,7-19H2,1H3,(H,41,42)(H2,32,33,34)(H2,35,36, 37)(H2,38,39,40)/b6-5-/t20-,22?,23?,24-,25+,26?,27?/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(CCCCCCCCCCC/C=CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)