In-Silico Structure Database (LMISSD)

O OH HO HO O OH H NH O OH H
Common Name
GalCer(d18:1/20:0)
Systematic Name
Galβ-Cer(d18:1/20:0)
LM ID
LMSP0501AC03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
755.627519
Formula
C44H85NO8
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
DFELABABMXOKTD-RFZZSINGSA-N
InChi (Click to copy)
InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31+/t37-,38+,39?,41-,42-,43?,44+/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)CCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260150

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 833.44
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 11.52
Molar Refractivity 221.22