In-Silico Structure Database (LMISSD)

Common Name
GalCer(d18:1/22:0)
Systematic Name
Galβ-Cer(d18:1/22:0)
LM ID
LMSP0501AC04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
783.658819
Formula
C46H89NO8
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)
YIGARKIIFOHVPF-NOWGBCNKSA-N
InChi (Click to copy)
InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41?,43-,44-,45?,46+/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)CCCCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260151

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 868.04
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 12.30
Molar Refractivity 230.45