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	LMGP06020018
Common Name	PI(O-16:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name	1-hexadecyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-38:4); PI(O-16:0/22:4)
Exact Mass	872.5779 (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	C47H85O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	RZYWZBYGQRCQOR-IYVMVMCESA-N
InChI	InChI=1S/C47H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-4 1(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-4 7-45(52)43(50)42(49)44(51)46(47)53/h11,13,17,19,21-22,24,26,40,42-47,49-53H,3-10 ,12,14-16,18,20,23,25,27-39H2,1-2H3,(H,54,55)/b13-11-,19-17-,22-21-,26-24-/t40-, 42?,43-,44?,45?,46?,47-/m1/s1
SMILES	[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O )C(O)C(O)C1O)COCCCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 60 Rings 1 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 921.41 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 12.67 Molar Refractivity 244.25