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	LMGP06010291
Common Name	PI(18:1(9Z)/13:0)
Systematic Name	1-(9Z-octadecenoyl)-2-tridecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(31:1); PI(13:0_18:1)
Exact Mass	794.4945 (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	C40H75O13P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	Diacylglycerophosphoinositols [GP0601]
PubChem Compound ID (CID)	-
InChIKey	GUXLJMNNSOYTJS-FLQUJWTRSA-N
InChI	InChI=1S/C40H75O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-3 2(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(4 3)37(45)39(40)47/h16-17,32,35-40,43-47H,3-15,18-31H2,1-2H3,(H,48,49)/b17-16-/t32 -,35?,36-,37?,38?,39?,40-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCC CCC/C=C\CCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 54 Rings 1 Aromatic Rings 0 Rotatable Bonds 36   van der Waals Molecular Volume 814.38 Topological Polar Surface Area 209.51 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 13   logP 9.86 Molar Refractivity 211.86