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	LMGP06020009
Common Name	PI(O-16:0/17:1(9Z))
Systematic Name	1-hexadecyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-33:1); PI(O-16:0/17:1)
Exact Mass	808.5466 (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	C42H81O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	MBMAJGSTCFLZGL-DYUMQURASA-N
InChI	InChI=1S/C42H81O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(43)53-35(33-5 1-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)3 7(44)39(46)41(42)48/h15,17,35,37-42,44-48H,3-14,16,18-34H2,1-2H3,(H,49,50)/b17-1 5-/t35-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)C OCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 55 Rings 1 Aromatic Rings 0 Rotatable Bonds 38   van der Waals Molecular Volume 842.83 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 11.39 Molar Refractivity 221.45