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	LMGP06079AAB
Common Name	LPI(P-16:0/0:0)
Systematic Name	1-(1Z-hexadecenyl)-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	556.3013 (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	C25H49O11P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1Z-alkenylglycerophosphoinositols [GP0607]
PubChem Compound ID (CID)	-
InChIKey	MTLRNAKDFBBVEQ-BEURSELSSA-N
InChI	InChI=1S/C25H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-17-19(26)18-35-37 (32,33)36-25-23(30)21(28)20(27)22(29)24(25)31/h15-16,19-31H,2-14,17-18H2,1H3,(H, 32,33)/b16-15-/t19-,20?,21-,22?,23?,24?,25-/m1/s1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)CO/C=CCCCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)