Structure Database (LMSD)

Common Name
GlcCer(d16:2(4E,6E)/18:0(2OH))
Systematic Name
N-(2-hydroxy-octadecanoyl)-1-β-glucosyl-4E,6E-hexadecasphingadienine
Synonyms
LM ID
LMSP0501AA78
Formula
C40H75NO9
Exact Mass
Calculate m/z
713.544184
Sum Composition
HexCer 34:2;O3
Abbrev Chains
GlcCer 16:2;O2/18:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

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

String Representations

InChiKey (Click to copy)
XGTDYHSNHNKWKG-MAGPOBQYSA-N
InChi (Click to copy)
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(44)39(48)41-32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)33(43)28-26-24-22-20-18-14-12-10-8-6-4-2/h22,24,26,28,32-38,40,42-47H,3-21,23,25,27,29-31H2,1-2H3,(H,41,48)/b24-22+,28-26+/t32-,33+,34?,35+,36+,37-,38+,40+/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)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC

Other Databases

PubChem CID
70699259

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 1
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 770.39
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 8.99
Molar Refractivity 204.56

Admin

Created at
-
Updated at
26th Jul 2021