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	LMGP08019AAC
Common Name	PIP2[3',4'](10:0/12:0)
Systematic Name	1-decanoyl-2-dodecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](22:0); PIP2(10:0_12:0)
Exact Mass	830.3020 (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	C31H61O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	FXWLLWARJGHPDQ-BSVFXVAPSA-N
InChI	InChI=1S/C31H61O19P3/c1-3-5-7-9-11-12-14-16-18-20-25(33)47-23(21-45-24(32)19-17- 15-13-10-8-6-4-2)22-46-53(43,44)50-29-26(34)27(35)30(48-51(37,38)39)31(28(29)36) 49-52(40,41)42/h23,26-31,34-36H,3-22H2,1-2H3,(H,43,44)(H2,37,38,39)(H2,40,41,42) /t23-,26?,27?,28?,29+,30?,31+/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)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)