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	LMGP08049AA9
Common Name	LPIP2[3',4'](20:0/0:0)
Systematic Name	1-eicosanoyl-sn-glycero-3-phosphoinositol-3,4-bisphosphate
Synonyms	-
Exact Mass	788.2914 (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	C29H59O18P3
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol bisphosphates [GP08]
Sub Class	Monoacylglycerophosphoinositol bisphosphates [GP0804]
PubChem Compound ID (CID)	-
InChIKey	NBRINPHANJXUAP-DURRJFMYSA-N
InChI	InChI=1S/C29H59O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)43-2 0-22(30)21-44-50(41,42)47-27-24(32)25(33)28(45-48(35,36)37)29(26(27)34)46-49(38, 39)40/h22,24-30,32-34H,2-21H2,1H3,(H,41,42)(H2,35,36,37)(H2,38,39,40)/t22-,24?,2 5?,26?,27+,28?,29+/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 CCCCCCCCCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)