Structure Database (LMSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(Fucα1-2Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502AV06
Formula
Exact Mass
Calculate m/z
2081.175926
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)
QVVUGIBOWZLXBK-LNXCDQJASA-N
InChi (Click to copy)
InChI=1S/C98H176N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-81(126)78(123)84(63(49-107)135-94)138-96-82(127)79(124)85(64(50-108)136-96)139-97-83(128)89(143-93-68(100-55(5)111)87(73(118)61(47-105)133-93)141-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91)86(65(51-109)137-97)140-92-69(101-56(6)112)88(74(119)62(48-106)132-92)142-98-90(77(122)72(117)60(46-104)134-98)144-95-80(125)76(121)70(115)53(3)130-95/h41,43,53,57-65,67-98,103-109,113,115-128H,7-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b43-41+/t53-,57+,58-,59-,60-,61-,62-,63-,64-,65-,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-,95-,96+,97-,98+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
8
Aromatic Rings
0
Rotatable Bonds
66
Van der Waals Molecular Volume
2005.06
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
11.82
Molar Refractivity
531.60
Admin
Created at
-
Updated at
26th Jul 2021