Structure Database (LMSD)

OH H NH O O OH H O OH HO OH OH
Common Name
GlcCer(d16:2(4E,6E)/24:0(2OH))
Systematic Name
N-(2-hydroxy-tetracosanoyl)-1-β-glucosyl-4E,6E-hexadecasphingadienine
Synonyms
LM ID
LMSP0501AA81
Formula
C46H87NO9
Exact Mass
Calculate m/z
797.638084
Sum Composition
HexCer 40:2;O3
Abbrev Chains
GlcCer 16:2;O2/24:0;O
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)
AQVYAADESMMIQR-SCIGDNFZSA-N
InChi (Click to copy)
InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,38-44,46,48-53H,3-27,29,31,33,35-37H2,1-2H3,(H,47,54)/b30-28+,34-32+/t38-,39+,40?,41+,42+,43-,44+,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(C(O)CCCCCCCCCCCCCCCCCCCCCC)=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
70699262

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 874.19
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 11.34
Molar Refractivity 232.26

Admin

Created at
-
Updated at
26th Jul 2021