Structure Database (LMSD)

Common Name
GlcCer(d18:1/12:0)
Systematic Name
N-(dodecanoyl)-1-β-glucosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AA01
Status
Active
Exact Mass
Calculate m/z
643.502319
Formula
Abbrev
Abbrev Chains
GlcCer 18:1;O2/12:0




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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)
IYCYEZLMOLRFAN-IUGLYQEMSA-N
InChi (Click to copy)
InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31+,33+,34-,35+,36+/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(CCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID
Avanti ID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 1
Aromatic Rings 0
Rotatable Bonds 29
Van der Waals Molecular Volume 695.04
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 8.40
Molar Refractivity 184.28

Reactions

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Reactions graph legend

Admin

Created at
-
Updated at
26th Jul 2021