Structure Database (LMSD)
Common Name
(3'-sulfo)Galbeta-Cer(d18:1/24:1(15Z)(2OH))
Systematic Name
N-(2-hydroxy-15Z-tetracosenoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
- C24:1(OH) Sulfatide
LM ID
LMSP06020016
Formula
Exact Mass
Calculate m/z
905.626201
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/24:1;O
Status
Active
3D model of (3'-sulfo)Galbeta-Cer(d18:1/24:1(15Z)(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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
YKQKWZCXBGRDPT-PVVJCNSISA-N
InChi (Click to copy)
InChI=1S/C48H91NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h17-18,34,36,40-46,48,50-54H,3-16,19-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b18-17-,36-34+/t40-,41+,42?,43+,44-,45+,46-,48+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](OS(=O)(O)=O)[C@@H](O)[C@@H](CO)O1)([H])(NC(C(O)CCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
1
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
953.67
Topological Polar Surface Area
214.38
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
13.19
Molar Refractivity
251.82
Admin
Created at
-
Updated at
27th Jul 2021