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	LMGP08049AA4
Common Name	LPIP2[3',4'](18:3(6Z,9Z,12Z)/0:0)
Systematic Name	1-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	754.2132 (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	C27H49O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	DOJFVYMDECFMRS-WPIKLTEDSA-N
InChI	InChI=1S/C27H49O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)41-18-20(2 8)19-42-48(39,40)45-25-22(30)23(31)26(43-46(33,34)35)27(24(25)32)44-47(36,37)38/ h6-7,9-10,12-13,20,22-28,30-32H,2-5,8,11,14-19H2,1H3,(H,39,40)(H2,33,34,35)(H2,3 6,37,38)/b7-6-,10-9-,13-12-/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(O)C1O)COC(CCC C/C=CC/C=CC/C=CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)