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	LMGP08039A6M
Common Name	PIP2[3',5'](P-16:1(9Z)/12:0)
Systematic Name	1-(1Z,9Z-hexadecadienyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,5- bisphosphate
Synonyms	PIP2[3',5'](P-28:1); PIP2(P-16:1_12:0)
Exact Mass	896.3853 (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	C37H71O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	JRNAFJNRVKXHOJ-COELMEQDSA-N
InChI	InChI=1S/C37H71O18P3/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)55-37-33(40)35(53-56(42,43)44)32( 39)36(34(37)41)54-57(45,46)47/h13-14,25,27,30,32-37,39-41H,3-12,15-24,26,28-29H2 ,1-2H3,(H,48,49)(H2,42,43,44)(H2,45,46,47)/b14-13-,27-25-/t30-,32?,33?,34?,35-,3 6?,37-/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)CO/C=C\CCCCCC/C=C\CCCCCC
MS Spectra	-
Status	Active (generated by computational methods)