Structure Database (LMSD)
Common Name
Oreacerebroside I
Systematic Name
N-(2R-hydroxy-tetracosanoyl)-1-β-D-galactosyl-9-methyl-sphing-4E,8E,10E-trienine
Synonyms
LM ID
LMSP05010163
Formula
Exact Mass
Calculate m/z
837.669384
Sum Composition
Abbrev Chains
GalCer 19:3;O2/24:0;O
Status
Active
3D model of Oreacerebroside I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XOUUYTODOBFFFN-JPDCIDDNSA-N
InChi (Click to copy)
InChI=1S/C49H91NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-32-37-43(53)48(57)50-41(39-58-49-47(56)46(55)45(54)44(38-51)59-49)42(52)36-33-29-31-35-40(3)34-30-27-25-11-9-7-5-2/h30,33-36,41-47,49,51-56H,4-29,31-32,37-39H2,1-3H3,(H,50,57)/b34-30+,36-33+,40-35+/t41-,42+,43+,44+,45-,46-,47+,49+/m0/s1
SMILES (Click to copy)
C([C@H](NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CC/C=C(\C)/C=C/CCCCCCC)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1
References
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
1
Aromatic Rings
Rotatable Bonds
39
Van der Waals Molecular Volume
923.45
Topological Polar Surface Area
171.01
Hydrogen Bond Donors
7
Hydrogen Bond Acceptors
10
logP
12.28
Molar Refractivity
246.02
Admin
Created at
13th Jul 2021
Updated at
13th Jul 2021