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	LMGP08029CB4
Common Name	PIP2[4',5'](O-16:1(11Z)/12:0)
Systematic Name	1-(11Z-hexadecenyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	PIP2[4',5'](O-28:1); PIP2(O-16:1_12:0)
Exact Mass	898.4010 (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	C37H73O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-alkyl,2-acylglycerophosphoinositol bisphosphates [GP0802]
PubChem Compound ID (CID)	-
InChIKey	ZDOGELOQQQXKCQ-XTYJYYAOSA-N
InChI	InChI=1S/C37H73O18P3/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-50-28-30(52-31( 38)26-24-22-20-18-12-10-8-6-4-2)29-51-58(48,49)55-35-32(39)33(40)36(53-56(42,43) 44)37(34(35)41)54-57(45,46)47/h9,11,30,32-37,39-41H,3-8,10,12-29H2,1-2H3,(H,48,4 9)(H2,42,43,44)(H2,45,46,47)/b11-9-/t30-,32?,33+,34?,35-,36?,37?/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O) (O)O)C1O)COCCCCCCCCCC/C=C\CCCC
MS Spectra	-
Status	Active (generated by computational methods)