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	LMGP08059AAF
Common Name	LPIP2[3',4'](O-18:1(11Z)/0:0)
Systematic Name	1-(11Z-octadecenyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	744.2652 (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	C27H55O17P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoalkylglycerophosphoinositol bisphosphates [GP0805]
PubChem Compound ID (CID)	-
InChIKey	LPTKIAJHGKUJRD-LXSITAQRSA-N
InChI	InChI=1S/C27H55O17P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-40-19-21(28)2 0-41-47(38,39)44-25-22(29)23(30)26(42-45(32,33)34)27(24(25)31)43-46(35,36)37/h7- 8,21-31H,2-6,9-20H2,1H3,(H,38,39)(H2,32,33,34)(H2,35,36,37)/b8-7-/t21-,22?,23?,2 4?,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(O)C1O)COCCCCC CCCCC/C=CCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)