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	LMGP08049AAE
Common Name	LPIP2[3',4'](14:0/0:0)
Systematic Name	1-tetradecanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	704.1975 (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	C23H47O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	RLMZDTVFEKFYAI-PVYSQFNLSA-N
InChI	InChI=1S/C23H47O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)37-14-16(24)15-38-44(3 5,36)41-21-18(26)19(27)22(39-42(29,30)31)23(20(21)28)40-43(32,33)34/h16,18-24,26 -28H,2-15H2,1H3,(H,35,36)(H2,29,30,31)(H2,32,33,34)/t16-,18?,19?,20?,21+,22?,23+ /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 CCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)