Structure Database (LMSD)

H NH O O OH H O OH HO OH OH
Common Name
GlcCer(d16:2(4E,6E)/24:0)
Systematic Name
N-(tetracosanoyl)-1-β-glucosyl-4E,6E-hexadecasphingadienine
Synonyms
LM ID
LMSP0501AA64
Formula
C46H87NO8
Exact Mass
Calculate m/z
781.643169
Sum Composition
HexCer 40:2;O2
Abbrev Chains
GlcCer 16:2;O2/24:0
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)
TZTFJNIWJIQUHR-AULSHRDDSA-N
InChi (Click to copy)
InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-14-12-10-8-6-4-2/h29,31,33,35,39-41,43-46,48-49,51-53H,3-28,30,32,34,36-38H2,1-2H3,(H,47,50)/b31-29+,35-33+/t39-,40+,41+,43+,44-,45+,46+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC

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
70699245

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 1
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 865.40
Topological Polar Surface Area 150.78
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 12.08
Molar Refractivity 230.36

Admin

Created at
-
Updated at
26th Jul 2021