Structure Database (LMSD)

O H NH O O OH H OH HO OH OH
Common Name
GlcCer(d14:2(4E,6E)/22:0)
Systematic Name
N-(docosanoyl)-1-β-glucosyl-4E,6E-tetradecasphingadienine
Synonyms
LM ID
LMSP0501AA56
Formula
C42H79NO8
Exact Mass
Calculate m/z
725.580569
Sum Composition
HexCer 36:2;O2
Abbrev Chains
GlcCer 14:2;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)
DKKWEYKXAOJKBG-HDEGALNVSA-N
InChi (Click to copy)
InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-12-10-8-6-4-2)34-50-42-41(49)40(48)39(47)37(33-44)51-42/h25,27,29,31,35-37,39-42,44-45,47-49H,3-24,26,28,30,32-34H2,1-2H3,(H,43,46)/b27-25+,31-29+/t35-,36+,37+,39+,40-,41+,42+/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/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
70699237

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 1
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 796.20
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 10.52
Molar Refractivity 211.89

Admin

Created at
-
Updated at
26th Jul 2021