Structure Database (LMSD)

Common Name
GlcCer(d18:1/22:0)
Systematic Name
N-(docosanoyl)-1-β-glucosyl-sphing-4-enine
Synonyms
  • C22 GlcCer
LM ID
LMSP0501AA07
Status
Active
Exact Mass
Calculate m/z
783.658819
Formula
Abbrev
Abbrev Chains
GlcCer 18:1;O2/22:0



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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
YIGARKIIFOHVPF-CNUVFPMCSA-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)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
SwissLipids ID

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

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Created at
-
Updated at
26th Jul 2021