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	LMGP08029BKG
Common Name	PIP2[3',5'](O-18:1(11Z)/12:0)
Systematic Name	1-(11Z-octadecenyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,5-bisphosphate
Synonyms	PIP2[3',5'](O-30:1); PIP2(O-18:1_12:0)
Exact Mass	926.4323 (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	C39H77O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	PQWBBAJHHGULGY-CLURTRKFSA-N
InChI	InChI=1S/C39H77O18P3/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-52-30-32( 54-33(40)28-26-24-22-20-12-10-8-6-4-2)31-53-60(50,51)57-39-35(42)37(55-58(44,45) 46)34(41)38(36(39)43)56-59(47,48)49/h13-14,32,34-39,41-43H,3-12,15-31H2,1-2H3,(H ,50,51)(H2,44,45,46)(H2,47,48,49)/b14-13-/t32-,34?,35?,36?,37-,38?,39-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(OP(=O) (O)O)C1O)COCCCCCCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)