Structure Database (LMSD)

O H NH O O OH H OH HO OH OH
Common Name
GlcCer(d14:2(4E,6E)/20:0)
Systematic Name
N-(eicosanoyl)-1-β-glucosyl-4E,6E-tetradecasphingadienine
Synonyms
LM ID
LMSP0501AA55
Formula
C40H75NO8
Exact Mass
Calculate m/z
697.549269
Sum Composition
HexCer 34:2;O2
Abbrev Chains
GlcCer 14:2;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)
OUNKXINEFCMJJI-ISDVQJQMSA-N
InChi (Click to copy)
InChI=1S/C40H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-36(44)41-33(34(43)29-27-25-23-21-12-10-8-6-4-2)32-48-40-39(47)38(46)37(45)35(31-42)49-40/h23,25,27,29,33-35,37-40,42-43,45-47H,3-22,24,26,28,30-32H2,1-2H3,(H,41,44)/b25-23+,29-27+/t33-,34+,35+,37+,38-,39+,40+/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/CCCCCCC

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
70699236

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 761.60
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 9.74
Molar Refractivity 202.66

Admin

Created at
-
Updated at
26th Jul 2021