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	LMGP08019AAA
Common Name	PIP2[3',4'](10:0/10:0)
Systematic Name	1-2-di-decanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	PIP2[3',4'](20:0); PIP2(10:0/10:0)
Exact Mass	802.2707 (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	C29H57O19P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Diacylglycerophosphoinositol bisphosphates [GP0801]
PubChem Compound ID (CID)	-
InChIKey	LMLPYOCZRDPVQK-IFZCLTNBSA-N
InChI	InChI=1S/C29H57O19P3/c1-3-5-7-9-11-13-15-17-22(30)43-19-21(45-23(31)18-16-14-12- 10-8-6-4-2)20-44-51(41,42)48-27-24(32)25(33)28(46-49(35,36)37)29(26(27)34)47-50( 38,39)40/h21,24-29,32-34H,3-20H2,1-2H3,(H,41,42)(H2,35,36,37)(H2,38,39,40)/t21-, 24?,25?,26?,27+,28?,29+/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC)=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)