Structure Database (LMSD)

Common Name
Cer(t18:1(8Z)/20:0(2OH[R]))
Systematic Name
N-(2R-hydroxyeicosanoyl)-4R-hydroxy-8Z-octadecasphingenine
Synonyms
LM ID
LMSP02030025
Status
Active
Exact Mass
Calculate m/z
625.564524
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/20:0;O



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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)
RIAQFLRTXLRBQM-MSSQOGCLSA-N
InChi (Click to copy)
InChI=1S/C38H75NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,34-37,40-43H,3-22,24,26-33H2,1-2H3,(H,39,44)/b25-23-/t34-,35+,36+,37-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCC/C=C\CCCCCCCCC

References

Reference
Qualitative on-line profiling of ceramides and cerebrosides by high performance liquid chromatography coupled with electrospray ionization ion trap tandem mass spectrometry: The case of Dracontium loretense. Journal of Pharmaceutical and Biomedical Analysis. Assunta Napolitano. Angelyne Benavides, Cosimo Pizza and Sonia Piacente. Volume 55, Issue 1, April 2011, pp. 23-30.
https://www.sciencedirect.com/science/article/pii/S0731708511000045

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dracontium (#174208)
Magnoliopsida (#3398)
Qualitative on-line profiling of ceramides and cerebrosides by high performance liquid chromatography coupled with electrospray ionization ion trap tandem mass spectrometry: the case of Dracontium loretense.,
J Pharm Biomed Anal, 2011
Pubmed ID: 21282027

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 715.63
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 10.50
Molar Refractivity 189.34

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Created at
-
Updated at
18th Mar 2021