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	LMGP08049AAB
Common Name	LPIP2[3',4'](11:0/0:0)
Systematic Name	1-undecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	662.1506 (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	C20H41O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	WTVDMYPPJWXGJI-OFDXDJDMSA-N
InChI	InChI=1S/C20H41O18P3/c1-2-3-4-5-6-7-8-9-10-14(22)34-11-13(21)12-35-41(32,33)38-1 8-15(23)16(24)19(36-39(26,27)28)20(17(18)25)37-40(29,30)31/h13,15-21,23-25H,2-12 H2,1H3,(H,32,33)(H2,26,27,28)(H2,29,30,31)/t13-,15?,16?,17?,18+,19?,20+/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(OP(=O)(O)O)C(O)C1O)COC(CCC CCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)