In-Silico Structure Database (LMISSD)

Common Name
LacCer(d18:1/20:0)
Systematic Name
N-(eicosanoyl)-1-b-lactosyl-sphing-4-enine
LM ID
LMSP0501AB05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
917.680344
Formula
C50H95NO13
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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)
FGJIXPPBZNPEHW-CWKGUOASSA-N
InChi (Click to copy)
InChI=1S/C50H95NO13/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(55)51-38(39(54)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)37-61-49-47(60)45(58)48(41(36-53)63-49)64-50-46(59)44(57)43(56)40(35-52)62-50/h31,33,38-41,43-50,52-54,56-60H,3-30,32,34-37H2,1-2H3,(H,51,55)/b33-31+/t38-,39+,40?,41?,43-,44-,45+,46?,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]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
44260142

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 2
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 968.83
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 11.06
Molar Refractivity 256.90