In-Silico Structure Database (LMISSD)

Common Name
GalCer(d18:1/24:0)
Systematic Name
Galβ-Cer(d18:1/24:0)
LM ID
LMSP0501AC05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
811.690119
Formula
C48H93NO8
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)
POQRWMRXUOPCLD-TZBHKNPTSA-N
InChi (Click to copy)
InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)/b37-35+/t41-,42+,43?,45-,46-,47?,48+/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)CCCCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260152

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 902.64
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 13.08
Molar Refractivity 239.69