Structure Database (LMSD)

Common Name
GlcCer(d18:2(4E,8Z)/19:0(2OH[R]))
Systematic Name
N-(2R-hydroxynonadecanoyl)-1-β-glucosyl-4E,8Z-octadecasphingadienine
Synonyms
  • 1-O-glucopyranosyl-2-N-2'-hydroxynonadecanoyl-4,8-sphingadienine
LM ID
LMSP05010051
Status
Active
Exact Mass
Calculate m/z
755.591134
Formula
Abbrev


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)
DAQNCFLCNYMEKA-KRMKHEAUSA-N
InChi (Click to copy)
InChI=1S/C43H81NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(47)42(51)44-35(34-52-43-41(50)40(49)39(48)38(33-45)53-43)36(46)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,35-41,43,45-50H,3-20,22,24-28,30,32-34H2,1-2H3,(H,44,51)/b23-21-,31-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 822.29
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 10.16
Molar Refractivity 218.41

Admin

Created at
-
Updated at
26th Jul 2021