Structure Database (LMSD)

H NH O O OH H O OH HO OH OH
Common Name
GlcCer(d15:2(4E,6E)/22:0)
Systematic Name
N-(docosanoyl)-1-β-glucosyl-4E,6E-pentadecasphingadienine
Synonyms
LM ID
LMSP0501AA60
Formula
C43H81NO8
Exact Mass
Calculate m/z
739.596219
Sum Composition
HexCer 37:2;O2
Abbrev Chains
GlcCer 15:2;O2/22:0
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)
TYFIQESXFTZJPD-MCPJSJDXSA-N
InChi (Click to copy)
InChI=1S/C43H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(47)44-36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)37(46)32-30-28-26-24-14-12-10-8-6-4-2/h26,28,30,32,36-38,40-43,45-46,48-50H,3-25,27,29,31,33-35H2,1-2H3,(H,44,47)/b28-26+,32-30+/t36-,37+,38+,40+,41-,42+,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(CCCCCCCCCCCCCCCCCCCCC)=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
70699241

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 813.50
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 10.91
Molar Refractivity 216.51

Admin

Created at
-
Updated at
26th Jul 2021