Structure Database (LMSD)

OH OH OH OH OH O OH H N H O O OH H
Common Name
HexCer(t17:0/24:0(2OH))
Systematic Name
N-(2-hydroxytetracosanoyl)-1-glycosyl-4R-hydroxyheptadecasphinganine
Synonyms
  • vGSL
LM ID
LMSP05010196
Formula
C47H93NO10
Exact Mass
Calculate m/z
831.679949
Sum Composition
HexCer 41:0;O4
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)
BOUZCHMSDNAECU-NEHWXDKFSA-N
InChi (Click to copy)
InChI=1S/C47H93NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(51)46(56)48-38(37-57-47-45(55)44(54)43(53)41(36-49)58-47)42(52)39(50)34-32-30-28-26-24-14-12-10-8-6-4-2/h38-45,47,49-55H,3-37H2,1-2H3,(H,48,56)/t38-,39+,40?,41?,42-,43?,44?,45?,47?/m0/s1
SMILES (Click to copy)
[C@](COC1C(O)C(O)C(O)C(CO)O1)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Emiliania huxleyi virus sp. (#181208)
Megaviricetes (#2732523)
Viral serine palmitoyltransferase induces metabolic switch in sphingolipid biosynthesis and is required for infection of a marine alga.,
Proc Natl Acad Sci U S A, 2016
Pubmed ID: 26984500

Other Databases

PubChem CID
171120343

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 1
Aromatic Rings
Rotatable Bonds 41
Van der Waals Molecular Volume 905.56
Topological Polar Surface Area 191.24
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 11.43
Molar Refractivity 238.97

Admin

Created at
13th Oct 2021
Updated at
14th Oct 2021