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	LMGP08039CB3
Common Name	PIP2[4',5'](P-20:1(9Z)/11:0)
Systematic Name	1-(1Z,9Z-eicosadienyl)-2-undecanoyl-sn-glycero-3-phosphoinositol-4,5- bisphosphate
Synonyms	PIP2[4',5'](P-31:1); PIP2(P-20:1_11:0)
Exact Mass	938.4323 (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	C40H77O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	FBXKJVZUFYTDHH-IVNWWECHSA-N
InChI	InChI=1S/C40H77O18P3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-53- 31-33(55-34(41)29-27-25-23-12-10-8-6-4-2)32-54-61(51,52)58-38-35(42)36(43)39(56- 59(45,46)47)40(37(38)44)57-60(48,49)50/h17-18,28,30,33,35-40,42-44H,3-16,19-27,2 9,31-32H2,1-2H3,(H,51,52)(H2,45,46,47)(H2,48,49,50)/b18-17-,30-28-/t33-,35?,36+, 37?,38-,39?,40?/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)CO/C=C\CCCCCC/C=C\CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)