In-Silico Structure Database (LMISSD)

Common Name
GalCer(d18:1/26:0)
Systematic Name
Galβ-Cer(d18:1/26:0)
LM ID
LMSP0501AC06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
839.721419
Formula
C50H97NO8
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

String Representations

InChiKey (Click to copy)
DOIOUJPHIXRQFM-MLRWQCEGSA-N
InChi (Click to copy)
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)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/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 (Click to copy)
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260153

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