Structure Database (LMSD)

Common Name
1-O-cerotoyl-Cer(d18:1/18:0)
Systematic Name
1-O-hexacosanoyl-N-(octadecanoyl)-sphing-4-enine
Synonyms
  • Cer[1-O-ENS]
  • Cer(26:0
  • d18:1/18:0)
LM ID
LMSP02040017
Status
Active
Exact Mass
Calculate m/z
943.929559
Formula
Abbrev
Abbrev Chains
1-O-cerotoyl-Cer 18:1;O2/18:0


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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)
ATNDGCIAZHEVAS-BSMXZJJGSA-N
InChi (Click to copy)
InChI=1S/C62H121NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-62(66)67-58-59(60(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)63-61(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h52,55,59-60,64H,4-51,53-54,56-58H2,1-3H3,(H,63,65)/b55-52+/t59-,60+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 0
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1119.40
Topological Polar Surface Area 75.63
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 21.13
Molar Refractivity 296.66

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Created at
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Updated at
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