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	LMGP06059ABZ
Common Name	LPI(24:0/0:0)
Systematic Name	1-tetracosanoyl-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	684.4214 (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	C33H65O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	UUSGXLTUEABYFJ-ADLBMDDKSA-N
InChI	InChI=1S/C33H65O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -27(35)43-24-26(34)25-44-46(41,42)45-33-31(39)29(37)28(36)30(38)32(33)40/h26,28- 34,36-40H,2-25H2,1H3,(H,41,42)/t26-,28?,29-,30?,31?,32?,33-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCCCCCCCCCCC CC)=O
MS Spectra	-
Status	Active (generated by computational methods)