Structure Database (LMSD)
Common Name
HexCer(t17:0/22:0(2OH))
Systematic Name
N-(2-hydroxydocosanoyl)-1-glycosyl-4R-hydroxyheptadecasphinganine
Synonyms
- vGSL
LM ID
LMSP05010197
Formula
Exact Mass
Calculate m/z
803.648649
Sum Composition
Status
Active
3D model of HexCer(t17:0/22:0(2OH))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Proc Natl Acad Sci U S A, 2016
Pubmed ID:
26984500
String Representations
InChiKey (Click to copy)
YKXRYBDEVKVZKS-OQYWCHNCSA-N
InChi (Click to copy)
InChI=1S/C45H89NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-38(49)44(54)46-36(35-55-45-43(53)42(52)41(51)39(34-47)56-45)40(50)37(48)32-30-28-26-24-22-14-12-10-8-6-4-2/h36-43,45,47-53H,3-35H2,1-2H3,(H,46,54)/t36-,37+,38?,39?,40-,41?,42?,43?,45?/m0/s1
SMILES (Click to copy)
[C@](COC1C(O)C(O)C(O)C(CO)O1)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
1
Aromatic Rings
Rotatable Bonds
39
Van der Waals Molecular Volume
870.96
Topological Polar Surface Area
191.24
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
11
logP
10.65
Molar Refractivity
229.73
Admin
Created at
13th Oct 2021
Updated at
14th Oct 2021