Structure Database (LMSD)

Common Name
Caloneuramide
Systematic Name
N-(2R-hydroxy-docosanoyl)-4R-hydroxy-docosasphing-6Z-enine
Synonyms
  • Cer(t22:1(6Z)/22:0(28OH[R]))
LM ID
LMSP02030082
Status
Active
Exact Mass
Calculate m/z
709.658424
Formula
Abbrev
Abbrev Chains
Cer 22:1;O3/22:0;O


Download as...
MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
PNLCGFCOLOEMQU-XSUCAPSLSA-N
InChi (Click to copy)
InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h33,35,40-43,46-49H,3-32,34,36-39H2,1-2H3,(H,45,50)/b35-33-/t40-,41+,42+,43-/m0/s1
SMILES (Click to copy)
C(/C=C\CCCCCCCCCCCCCCC)[C@@H](O)[C@H]([C@H](CO)NC(=O)[C@H](O)CCCCCCCCCCCCCCCCCCCC)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Discoglypremna caloneura (#316671)
Magnoliopsida (#3398)
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020
Pubmed ID: 32265320

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 819.43
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 12.84
Molar Refractivity 217.04

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Created at
25th Feb 2021
Updated at
25th Feb 2021