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	LMGP08049AEW
Common Name	LPIP2[4',5'](10:0/0:0)
Systematic Name	1-decanoyl-sn-glycero-3-phosphoinositol-4,5-bisphosphate
Synonyms	-
Exact Mass	648.1349 (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	C19H39O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	ITQHXDURSMGKKR-IAFUHBOGSA-N
InChI	InChI=1S/C19H39O18P3/c1-2-3-4-5-6-7-8-9-13(21)33-10-12(20)11-34-40(31,32)37-17-1 4(22)15(23)18(35-38(25,26)27)19(16(17)24)36-39(28,29)30/h12,14-20,22-24H,2-11H2, 1H3,(H,31,32)(H2,25,26,27)(H2,28,29,30)/t12-,14?,15+,16?,17-,18?,19?/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)COC(CCC CCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)