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	LMGP06059AD8
Common Name	LPI(0:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name	2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	644.2962 (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	C31H49O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	NDJCUJBBWDBEGF-GMXJNWCBSA-N
InChI	InChI=1S/C31H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33 )42-24(22-32)23-41-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h3-4,6-7,9-10 ,12-13,15-16,18-19,24,26-32,34-38H,2,5,8,11,14,17,20-23H2,1H3,(H,39,40)/b4-3-,7- 6-,10-9-,13-12-,16-15-,19-18-/t24-,26?,27-,28?,29?,30?,31-/m1/s1
SMILES	[C@]([H])(OC(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O )C(O)C(O)C1O)CO
MS Spectra	-
Status	Active (generated by computational methods)