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	LMSP0501AC08
Common Name	GalCer(d18:1/26:1(17Z))
Systematic Name	Galβ-Cer(d18:1/26:1(17Z))
Synonyms	-
Exact Mass	837.7058 (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	C50H95NO8
Category	Sphingolipids [SP]
Main Class	Neutral glycosphingolipids [SP05]
Sub Class	Simple Glc series [SP0501]
PubChem Compound ID (CID)	44260155
InChIKey	LVROXDRMMJVBGH-KSXYFSBASA-N
InChI	InChI=1S/C50H95NO8/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/h17-18,37,39,43-45,47-50,52-53,55-57H,3-16,19-36, 38,40-42H2,1-2H3,(H,51,54)/b18-17-,39-37+/t43-,44+,45?,47-,48-,49?,50+/m0/s1
SMILES	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H ](O)/C=C/CCCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 59 Rings 1 Aromatic Rings 0 Rotatable Bonds 42   van der Waals Molecular Volume 934.60 Topological Polar Surface Area 150.78 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 8   logP 13.64 Molar Refractivity 248.83