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	LMGP06059AB6
Common Name	LPI(26:2(5Z,9E)/0:0)
Systematic Name	1-(5Z,9E-hexacosadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	708.4214 (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	C35H65O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	JLNURHSODAUTLZ-FBBOLPJRSA-N
InChI	InChI=1S/C35H65O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-29(37)45-26-28(36)27-46-48(43,44)47-35-33(41)31(39)30(38)32(40)34(35)42/h 17-18,21-22,28,30-36,38-42H,2-16,19-20,23-27H2,1H3,(H,43,44)/b18-17+,22-21-/t28- ,30?,31-,32?,33?,34?,35-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCC/C=CCC/C=C/CCCCCCC CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)