Structure Database (LMSD)
Common Name
(3'-sulfo)Galbeta-Cer(d18:1/18:0(2OH))
Systematic Name
N-(2-hydroxy-octadecanoyl)-1-β-(3'-sulfo)-glucosyl-sphing-4-enine
Synonyms
- C18(OH) Sulfatide
LM ID
LMSP06020004
Formula
Exact Mass
Calculate m/z
823.547951
Sum Composition
Abbrev Chains
SHexCer 18:1;O2/18:0;O
Status
Curated
3D model of (3'-sulfo)Galbeta-Cer(d18:1/18:0(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
Reactions
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String Representations
InChiKey (Click to copy)
QAXLTFVHNINRAJ-LKDHTNKRSA-N
InChi (Click to copy)
InChI=1S/C42H81NO12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(49)43-34(35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-53-42-39(48)40(55-56(50,51)52)38(47)37(32-44)54-42/h28,30,34-40,42,44-48H,3-27,29,31-33H2,1-2H3,(H,43,49)(H,50,51,52)/b30-28+/t34-,35+,36?,37+,38-,39+,40-,42+/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)CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
1
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
852.51
Topological Polar Surface Area
214.38
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
13
logP
11.08
Molar Refractivity
224.21
Admin
Created at
-
Updated at
27th Jul 2021