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	LMGP06020014
Common Name	PI(O-16:0/20:2(11Z,14Z))
Systematic Name	1-hexadecyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphoinositol
Synonyms	PI(O-36:2); PI(O-16:0/20:2)
Exact Mass	848.5779 (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	C45H85O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	CYYMXNPNJYWNSC-LKRPJLQNSA-N
InChI	InChI=1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)5 6-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(5 0)41(48)40(47)42(49)44(45)51/h11,13,17,19,38,40-45,47-51H,3-10,12,14-16,18,20-37 H2,1-2H3,(H,52,53)/b13-11-,19-17-/t38-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCC/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 58 Rings 1 Aromatic Rings 0 Rotatable Bonds 40   van der Waals Molecular Volume 892.09 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 12.34 Molar Refractivity 235.20