Structure Database (LMSD)
Common Name
GlcCer(d18:2(4E,8Z)/21:0(2OH[R]))
Systematic Name
N-(2R-hydroxyheneicosanoyl)-1-β-glucosyl-4E,8Z-octadecasphingadienine
Synonyms
- 1-O-glucopyranosyl-2-N-2'-hydroxyheneicosanoyl-4,8-sphingadienine
LM ID
LMSP05010053
Formula
Exact Mass
Calculate m/z
783.622434
Sum Composition
Status
Active
3D model of GlcCer(d18:2(4E,8Z)/21:0(2OH[R]))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PHLYNRSKAQOEAG-HTVOZPDWSA-N
InChi (Click to copy)
InChI=1S/C45H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(49)44(53)46-37(36-54-45-43(52)42(51)41(50)40(35-47)55-45)38(48)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,31,33,37-43,45,47-52H,3-22,24,26-30,32,34-36H2,1-2H3,(H,46,53)/b25-23-,33-31+/t37-,38+,39+,40+,41+,42-,43+,45+/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)CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C\CCCCCCCCC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Dracontium
(#2631339)
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
J Pharm Biomed Anal, 2011
Pubmed ID:
21282027
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
856.89
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
10.95
Molar Refractivity
227.64
Admin
Created at
-
Updated at
20th Jul 2021