Structure Database (LMSD)

O H NH O O OH H OH HO OH OH
Common Name
GlcCer(d15:2(4E,6E)/20:0)
Systematic Name
N-(eicosanoyl)-1-β-glucosyl-4E,6E-pentadecasphingadienine
Synonyms
LM ID
LMSP0501AA59
Formula
C41H77NO8
Exact Mass
Calculate m/z
711.564919
Sum Composition
HexCer 35:2;O2
Abbrev Chains
GlcCer 15:2;O2/20:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BVOKWRSQHOHBGX-ILFSKVQESA-N
InChi (Click to copy)
InChI=1S/C41H77NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-37(45)42-34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)35(44)30-28-26-24-22-14-12-10-8-6-4-2/h24,26,28,30,34-36,38-41,43-44,46-48H,3-23,25,27,29,31-33H2,1-2H3,(H,42,45)/b26-24+,30-28+/t34-,35+,36+,38+,39-,40+,41+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila melanogaster (#7227)
Insecta (#50557)
Biochemical membrane lipidomics during Drosophila development.,
Dev Cell, 2013
Pubmed ID: 23260625

Other Databases

PubChem CID
70699240

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 778.90
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 10.13
Molar Refractivity 207.27

Admin

Created at
-
Updated at
26th Jul 2021