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
Formula
C48H93NO10
Exact Mass
Calculate m/z
843.679949
Sum Composition
HexCer 42:1;O4
Abbrev Chains
GlcCer 18:1;O3/24:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

References

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

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

Other Databases

PubChem CID
91895300

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

Admin

Created at
-
Updated at
11th Sep 2021