Structure Database (LMSD)

Common Name
1-O-stearoyl-Cer(d18:1/16:0)
Systematic Name
1-O-octadecanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
  • Cer[1-O-ENS]
  • Cer(18:0
  • d18:1/16:0)
LM ID
LMSP02040004
Status
Active
Exact Mass
Calculate m/z
803.773059
Formula
Abbrev
Abbrev Chains
1-O-stearoyl-Cer 18:1;O2/16:0


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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)
FPWABGISGMBXNN-CWEFCRPCSA-N
InChi (Click to copy)
InChI=1S/C52H101NO4/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-52(56)57-48-49(50(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)53-51(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h42,45,49-50,54H,4-41,43-44,46-48H2,1-3H3,(H,53,55)/b45-42+/t49-,50+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 946.40
Topological Polar Surface Area 75.63
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 17.23
Molar Refractivity 250.49

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Updated at
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