Structure Database (LMSD)
Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601BZ06
Formula
Exact Mass
Calculate m/z
1877.076151
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)
OZORTSACBOHHEO-RREZUZSXSA-N
InChi (Click to copy)
InChI=1S/C89H160N4O37/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-63(106)92-54(55(103)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)51-119-85-74(114)72(112)78(60(47-97)122-85)126-86-75(115)73(113)77(61(48-98)123-86)125-84-67(91-53(4)102)80(70(110)59(46-96)121-84)128-87-76(116)82(79(62(49-99)124-87)127-83-66(90-52(3)101)71(111)69(109)58(45-95)120-83)130-89(88(117)118)43-56(104)65(93-64(107)50-100)81(129-89)68(108)57(105)44-94/h39,41,54-62,65-87,94-100,103-105,108-116H,5-38,40,42-51H2,1-4H3,(H,90,101)(H,91,102)(H,92,106)(H,93,107)(H,117,118)/b41-39+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,65+,66+,67+,68+,69-,70-,71+,72+,73+,74+,75+,76+,77-,78+,79-,80+,81+,82+,83-,84-,85+,86-,87-,89-/m0/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[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
130
Rings
6
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1827.49
Topological Polar Surface Area
661.25
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
10.75
Molar Refractivity
481.75
Admin
Created at
-
Updated at
26th Jul 2021