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	LMSP0501AC06
Common Name	GalCer(d18:1/26:0)
Systematic Name	Galβ-Cer(d18:1/26:0)
Synonyms	-
Exact Mass	839.7214 (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	C50H97NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	44260153
InChIKey	DOIOUJPHIXRQFM-MLRWQCEGSA-N
InChI	InChI=1S/C50H97NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34 -36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-3 3-31-29-27-16-14-12-10-8-6-4-2/h37,39,43-45,47-50,52-53,55-57H,3-36,38,40-42H2,1 -2H3,(H,51,54)/b39-37+/t43-,44+,45?,47-,48-,49?,50+/m0/s1
SMILES	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCC CCCCCCCCCCCCCCCCCCC
MS Spectra	View MoNA MS spectra
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 59 Rings 1 Aromatic Rings 0 Rotatable Bonds 43   van der Waals Molecular Volume 937.24 Topological Polar Surface Area 150.78 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 8   logP 13.86 Molar Refractivity 248.92