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	LMGP08039AAB
Common Name	PIP2[3',4'](P-16:0/11:0)
Systematic Name	1-(1Z-hexadecenyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](P-27:0); PIP2(P-16:0_11:0)
Exact Mass	884.3853 (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	C36H71O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	GDAQFMLMWMWYIG-KJJCPGGSSA-N
InChI	InChI=1S/C36H71O18P3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-49-27-29(51-30( 37)25-23-21-19-12-10-8-6-4-2)28-50-57(47,48)54-34-31(38)32(39)35(52-55(41,42)43) 36(33(34)40)53-56(44,45)46/h24,26,29,31-36,38-40H,3-23,25,27-28H2,1-2H3,(H,47,48 )(H2,41,42,43)(H2,44,45,46)/b26-24-/t29-,31?,32?,33?,34+,35?,36+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O) C(O)C1O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)