Structure Database (LMSD)

Common Name
Cer(m18:1(4E)/18:0)
Systematic Name
N-(octadecanoyl)-1-deoxysphing-4-enine
Synonyms
  • C18 1-deoxyCer
LM ID
LMSP00000005
Status
Active
Exact Mass
Calculate m/z
549.548479
Formula
Abbrev
Abbrev Chains
Cer 18:1;O/18:0


Download as...
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)
WKFFJTRQKXSEOH-UPWYEYIYSA-N
InChi (Click to copy)
InChI=1S/C36H71NO2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-36(39)37-34(3)35(38)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,34-35,38H,4-29,31,33H2,1-3H3,(H,37,39)/b32-30+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](C)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 654.66
Topological Polar Surface Area 49.33
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 11.94
Molar Refractivity 174.40

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Created at
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Updated at
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