Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601GH01
Formula
Exact Mass
Calculate m/z
1825.956097
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)
YKHMCXUVVQEFDP-QUERMROASA-N
InChi (Click to copy)
InChI=1S/C83H147N3O40/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(95)45(86-54(98)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-113-77-65(107)63(105)69(52(39-91)119-77)120-79-67(109)74(60(102)50(37-89)115-79)124-80-66(108)73(59(101)49(36-88)116-80)123-76-56(85-44(5)94)72(122-78-64(106)62(104)57(99)42(3)114-78)70(53(40-92)118-76)121-81-68(110)75(61(103)51(38-90)117-81)126-83(82(111)112)34-47(96)55(84-43(4)93)71(125-83)58(100)48(97)35-87/h30,32,42,45-53,55-81,87-92,95-97,99-110H,6-29,31,33-41H2,1-5H3,(H,84,93)(H,85,94)(H,86,98)(H,111,112)/b32-30+/t42-,45+,46-,47+,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+,75+,76+,77-,78-,79+,80-,81+,83+/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]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[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
126
Rings
7
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1729.34
Topological Polar Surface Area
693.14
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
7.73
Molar Refractivity
455.86
Admin
Created at
-
Updated at
26th Jul 2021