Structure Database (LMSD)

OH H NH O O OH H O OH HO OH OH
Common Name
GlcCer(d14:2(4E,6E)/24:0(2OH))
Systematic Name
N-(2-hydroxy-tetracosanoyl)-1-β-glucosyl-4E,6E-tetradecasphingadienine
Synonyms
LM ID
LMSP0501AA73
Formula
C44H83NO9
Exact Mass
Calculate m/z
769.606784
Sum Composition
HexCer 38:2;O3
Abbrev Chains
GlcCer 14:2;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)
UFIHAKKLPQIOBJ-FYHQQEBXSA-N
InChi (Click to copy)
InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-33-38(48)43(52)45-36(37(47)32-30-28-26-24-12-10-8-6-4-2)35-53-44-42(51)41(50)40(49)39(34-46)54-44/h26,28,30,32,36-42,44,46-51H,3-25,27,29,31,33-35H2,1-2H3,(H,45,52)/b28-26+,32-30+/t36-,37+,38?,39+,40+,41-,42+,44+/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/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
70699254

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 839.59
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 10.56
Molar Refractivity 223.03

Admin

Created at
-
Updated at
26th Jul 2021