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	LMGP08039AAC
Common Name	PIP2[3',4'](P-16:0/12:0)
Systematic Name	1-(1Z-hexadecenyl)-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](P-28:0); PIP2(P-16:0_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-(1Z-alkenyl),2-acylglycerophosphoinositol bisphosphates [GP0803]
PubChem Compound ID (CID)	-
InChIKey	YJNOZRIEHSNCGG-AFRKUOCLSA-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/h25,27,30,32-37,39-41H,3-24,26,28-29H2,1-2H3,(H,48 ,49)(H2,42,43,44)(H2,45,46,47)/b27-25-/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](OP(O)(=O)O)C(OP(=O)(O)O )C(O)C1O)CO/C=C\CCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)