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	LMGP06059AEJ
Common Name	LPI(0:0/27:0)
Systematic Name	2-heptacosanoyl-sn-glycero-3-phosphoinositol
Synonyms	-
Exact Mass	726.4683 (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	C36H71O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Monoacylglycerophosphoinositols [GP0605]
PubChem Compound ID (CID)	-
InChIKey	DQBGRNYTOTUZMO-VQMXPRNNSA-N
InChI	InChI=1S/C36H71O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23 -24-25-26-30(38)47-29(27-37)28-46-49(44,45)48-36-34(42)32(40)31(39)33(41)35(36)4 3/h29,31-37,39-43H,2-28H2,1H3,(H,44,45)/t29-,31?,32-,33?,34?,35?,36-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=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)