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	LMGP08019LHS
Common Name	PIP2[4',5'](16:1(7Z)/11:0)
Systematic Name	1-(7Z-hexadecenoyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	PIP2[4',5'](27:1); PIP2(11:0_16:1)
Exact Mass	898.3646 (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	C36H69O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	QWGNQEYHOYGWNO-XGDVMRLKSA-N
InChI	InChI=1S/C36H69O19P3/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-29(37)50-26-28(52- 30(38)25-23-21-18-12-10-8-6-4-2)27-51-58(48,49)55-34-31(39)32(40)35(53-56(42,43) 44)36(33(34)41)54-57(45,46)47/h15-16,28,31-36,39-41H,3-14,17-27H2,1-2H3,(H,48,49 )(H2,42,43,44)(H2,45,46,47)/b16-15-/t28-,31?,32+,33?,34-,35?,36?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)( O)O)C1O)COC(CCCCC/C=C\CCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)