Structure Database (LMSD)

Common Name
1-O-behenoyl-Cer(d18:1/16:0)
Systematic Name
1-O-docosanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
  • Cer[1-O-ENS]
  • Cer(22:0
  • d18:1/16:0)
LM ID
LMSP02040006
Status
Active
Exact Mass
Calculate m/z
859.835659
Formula
Abbrev
Abbrev Chains
1-O-behenoyl-Cer 18:1;O2/16:0


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)
BBDZKBROSABUCR-BDDUEVIGSA-N
InChi (Click to copy)
InChI=1S/C56H109NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-56(60)61-52-53(54(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)57-55(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h46,49,53-54,58H,4-45,47-48,50-52H2,1-3H3,(H,57,59)/b49-46+/t53-,54+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1015.60
Topological Polar Surface Area 75.63
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 18.79
Molar Refractivity 268.95

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Created at
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Updated at
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