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	LMGP08019AAB
Common Name	PIP2[3',4'](10:0/11:0)
Systematic Name	1-decanoyl-2-undecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](21:0); PIP2(10:0_11:0)
Exact Mass	816.2863 (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	C30H59O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	NRAFIPXPYKCFLT-MWXQTSGLSA-N
InChI	InChI=1S/C30H59O19P3/c1-3-5-7-9-11-13-15-17-19-24(32)46-22(20-44-23(31)18-16-14- 12-10-8-6-4-2)21-45-52(42,43)49-28-25(33)26(34)29(47-50(36,37)38)30(27(28)35)48- 51(39,40)41/h22,25-30,33-35H,3-21H2,1-2H3,(H,42,43)(H2,36,37,38)(H2,39,40,41)/t2 2-,25?,26?,27?,28+,29?,30+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O) C(O)C1O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)