Structure Database (LMSD)

OH H NH O O OH H O OH HO OH OH
Common Name
GlcCer(d16:1(4E)/22:0(2OH))
Systematic Name
N-(2-hydroxy-docosanoyl)-1-β-glucosyl-hexadecasphing-4-enine
Synonyms
LM ID
LMSP0501AA77
Formula
C44H85NO9
Exact Mass
Calculate m/z
771.622434
Sum Composition
HexCer 38:1;O3
Abbrev Chains
GlcCer 16:1;O2/22:0;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)
DHERRFSDLNUGOK-WORUOOATSA-N
InChi (Click to copy)
InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+/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)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

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
70699258

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 1
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 842.23
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 10.78
Molar Refractivity 223.12

Admin

Created at
-
Updated at
26th Jul 2021