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	LMGP06020021
Common Name	PI(O-18:0/14:0)
Systematic Name	1-octadecyl-2-tetradecanoyl-sn-glycero-3-phosphoinositol
Synonyms	PI(O-32:0); PI(O-18:0/14:0)
Exact Mass	796.5466 (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	C41H81O12P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositols [GP06]
Sub Class	1-alkyl,2-acylglycerophosphoinositols [GP0602]
PubChem Compound ID (CID)	-
InChIKey	DOGQBKYLTWBJHW-VDOCXDGISA-N
InChI	InChI=1S/C41H81O12P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-50-32-34(5 2-35(42)30-28-26-24-22-20-14-12-10-8-6-4-2)33-51-54(48,49)53-41-39(46)37(44)36(4 3)38(45)40(41)47/h34,36-41,43-47H,3-33H2,1-2H3,(H,48,49)/t34-,36?,37-,38?,39?,40 ?,41-/m1/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COCCCCC CCCCCCCCCCCCC
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 38   van der Waals Molecular Volume 828.17 Topological Polar Surface Area 192.44 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 12   logP 11.23 Molar Refractivity 216.92