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	LMGP08019AHB
Common Name	PIP2[3',4'](13:0/14:0)
Systematic Name	1-tridecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](27:0); PIP2(13:0_14:0)
Exact Mass	900.3802 (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	C36H71O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	KXAQFOCXWQSAQX-ZCBWVBADSA-N
InChI	InChI=1S/C36H71O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)52-28(26-50-29(37) 24-22-20-18-16-14-12-10-8-6-4-2)27-51-58(48,49)55-34-31(39)32(40)35(53-56(42,43) 44)36(33(34)41)54-57(45,46)47/h28,31-36,39-41H,3-27H2,1-2H3,(H,48,49)(H2,42,43,4 4)(H2,45,46,47)/t28-,31?,32?,33?,34+,35?,36+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O )O)C(O)C1O)COC(CCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)