In-Silico Structure Database (LMISSD)

Common Name
GalCer(d18:1/18:0)
Systematic Name
Galβ-Cer(d18:1/18:0)
LM ID
LMSP0501AC02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.596219
Formula
C42H81NO8
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)
YMYQEDCYNANIPI-KMYDIEBBSA-N
InChi (Click to copy)
InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37?,39-,40-,41?,42+/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)CCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260149

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 798.84
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 10.74
Molar Refractivity 211.98