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	LMGP06059AA0
Common Name	LPI(18:2(9E,11E)/0:0)
Systematic Name	1-(9E,11E-octadecadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	596.2962 (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	C27H49O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	XMPRSNNAMZZOJF-DLERVSSISA-N
InChI	InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28 )19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h7-10,20,22-28,30-34H,2-6 ,11-19H2,1H3,(H,35,36)/b8-7+,10-9+/t20-,22?,23-,24?,25?,26?,27-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C/C=C/CCCCC C)=O
MS Spectra	-
Status	Active (generated by computational methods)