Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502AV04
Formula
Exact Mass
Calculate m/z
2025.113326
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)
DKJWJYURWXUJNF-BCGUDCKQSA-N
InChi (Click to copy)
InChI=1S/C94H168N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-62(110)98-53(54(109)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-125-90-77(122)74(119)80(59(45-103)131-90)134-92-78(123)75(120)81(60(46-104)132-92)135-93-79(124)85(139-89-64(96-51(5)107)83(69(114)57(43-101)129-89)137-87-63(95-50(4)106)71(116)67(112)55(41-99)127-87)82(61(47-105)133-93)136-88-65(97-52(6)108)84(70(115)58(44-102)128-88)138-94-86(73(118)68(113)56(42-100)130-94)140-91-76(121)72(117)66(111)49(3)126-91/h37,39,49,53-61,63-94,99-105,109,111-124H,7-36,38,40-48H2,1-6H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b39-37+/t49-,53+,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72-,73+,74-,75-,76+,77-,78-,79-,80-,81+,82+,83-,84-,85-,86-,87-,88+,89+,90-,91-,92+,93-,94+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[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](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
140
Rings
8
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1935.86
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
10.26
Molar Refractivity
513.13
Admin
Created at
-
Updated at
26th Jul 2021