Structure Database (LMSD)

Common Name
GlcCer(t18:1(8E)/24:0(2OH[R]))
Systematic Name
N-(2R-hydroxytetracosanoyl)-1-β-glucosyl-4R-hydroxy-8E-octadecasphingenine
Synonyms
  • 1-O-glucopyranosyl-2-N-2'-hydroxytetracosanoyl-4-hydroxy-8-sphingenine
LM ID
LMSP05010058
Status
Active
Exact Mass
Calculate m/z
843.679949
Formula
Abbrev
Abbrev Chains
GlcCer 18:1;O3/24:0;O



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)
QZNIVVAKPLIDJX-BSLJDOEJSA-N
InChi (Click to copy)
InChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,39-46,48,50-56H,3-26,28,30-38H2,1-2H3,(H,49,57)/b29-27+/t39-,40+,41+,42+,43-,44+,45-,46+,48+/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@@H](CCC/C=C/CCCCCCCCC)O

References

Reference
A Novel Ceramide from the Roots of Derris elliptica. Hai-Ying Lu, Jing-Yu Liang. Chinese Journal of Natural Medicines. Volume 9, Issue 2, March 2011, pp.94-97.

https://www.sciencedirect.com/science/article/pii/S1875536411600447

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Derris elliptica (#56063)
Magnoliopsida (#3398)
A Novel Ceramide from the Roots of Derris elliptica,
Chinese Journal of Natural Medicines, 2011

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 920.22
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 11.60
Molar Refractivity 243.49

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Created at
-
Updated at
11th Sep 2021