Structure Database (LMSD)
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AK01
Formula
Exact Mass
Calculate m/z
1575.887227
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YNGHHPBAWFTVKT-QSUQYSCWSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-61(95)59(93)65(49(38-82)104-71)106-73-62(96)68(56(90)46(35-79)101-73)109-70-52(76-42(5)84)66(54(88)45(34-78)100-70)107-74-63(97)67(55(89)47(36-80)102-74)108-69-51(75-41(4)83)57(91)64(48(37-81)103-69)105-72-60(94)58(92)53(87)40(3)99-72/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40-,43+,44-,45-,46-,47-,48-,49-,51-,52-,53-,54-,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](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]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
6
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1518.32
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
8.70
Molar Refractivity
402.46
Admin
Created at
-
Updated at
26th Jul 2021