Structure Database (LMSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0503AI07
Formula
Exact Mass
Calculate m/z
1482.917403
Sum Composition
Status
Active (generated by computational methods)
3D model of
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)
BQBBTGNFVHYZJX-MUIOELRSSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O27/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(83)76-48(49(82)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-94-71-64(92)61(89)67(52(43-79)98-71)101-73-65(93)62(90)66(53(44-80)99-73)100-70-55(75-47(4)81)68(58(86)51(42-78)96-70)102-74-69(60(88)57(85)50(41-77)97-74)103-72-63(91)59(87)56(84)46(3)95-72/h19-20,37,39,46,48-53,55-74,77-80,82,84-93H,5-18,21-36,38,40-45H2,1-4H3,(H,75,81)(H,76,83)/b20-19-,39-37+/t46-,48+,49-,50-,51-,52-,53-,55-,56-,57+,58+,59-,60+,61-,62-,63+,64-,65-,66+,67-,68-,69-,70+,71-,72-,73+,74+/m1/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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
103
Rings
5
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1475.73
Topological Polar Surface Area
464.30
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
11.91
Molar Refractivity
392.02
Admin
Created at
-
Updated at
26th Jul 2021