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	LMGP08049AAD
Common Name	LPIP2[3',4'](13:0/0:0)
Systematic Name	1-tridecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	690.1819 (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	C22H45O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	JDQRHIDEIBUMHN-FJRBLVNISA-N
InChI	InChI=1S/C22H45O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)36-13-15(23)14-37-43(34,3 5)40-20-17(25)18(26)21(38-41(28,29)30)22(19(20)27)39-42(31,32)33/h15,17-23,25-27 H,2-14H2,1H3,(H,34,35)(H2,28,29,30)(H2,31,32,33)/t15-,17?,18?,19?,20+,21?,22+/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 CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)