Structure Database (LMSD)
Common Name
Gb3(d18:1/26:1(17Z))
Systematic Name
Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AA08
Formula
Exact Mass
Calculate m/z
1161.811419
Sum Composition
Status
Active (generated by computational methods)
3D model of Gb3(d18:1/26:1(17Z))
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)
QAQFDJREECYASI-LZJIFRQNSA-N
InChi (Click to copy)
InChI=1S/C62H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)53(71)58(48(42-65)78-60)81-62-57(75)54(72)59(49(43-66)79-62)80-61-55(73)52(70)51(69)47(41-64)77-61/h17-18,37,39,45-49,51-62,64-67,69-75H,3-16,19-36,38,40-44H2,1-2H3,(H,63,68)/b18-17-,39-37+/t45-,46+,47+,48+,49+,51-,52-,53+,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
81
Rings
3
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1205.38
Topological Polar Surface Area
313.22
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
18
logP
12.72
Molar Refractivity
320.19
Reactions
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Admin
Created at
-
Updated at
26th Jul 2021