Structure Database (LMSD)

Common Name
Cer(t18:1(8E)/26:0(2OH[R]))
Systematic Name
N-(2R-hydroxyhexacosanoyl)-4R-hydroxy-8E-octadecasphingenine
Synonyms
  • N-2R-hydroxyhexacosanoyl-4R-hydroxy-8E-sphingaenine
  • (2S, 3S, 4R, 8E)-2N-[(2R)-2-hydroxyhexacosanoyl] -1, 3, 4-trihydroxy-8-octadecene
LM ID
LMSP02030029
Status
Active
Exact Mass
Calculate m/z
709.658424
Formula
Abbrev
Abbrev Chains
Cer 18:1;O3/26:0;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)
KRLRTEPRANCGSV-QZHBDNGUSA-N
InChi (Click to copy)
InChI=1S/C44H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h29,31,40-43,46-49H,3-28,30,32-39H2,1-2H3,(H,45,50)/b31-29+/t40-,41+,42+,43-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCC/C=C/CCCCCCCCC

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 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

Admin

Created at
-
Updated at
18th Mar 2021