Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0502AP06
Formula
Exact Mass
Calculate m/z
1528.959268
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)
HJKPOOFERMWONT-UDKCGDOUSA-N
InChi (Click to copy)
InChI=1S/C76H140N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-64(93)62(91)68(54(45-82)101-73)103-74-65(94)63(92)69(55(46-83)102-74)104-75-67(96)71(60(89)53(44-81)99-75)106-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)58(87)51(42-79)98-72/h38,40,49-55,57-76,79-83,85,87-96H,4-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b40-38+/t49-,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72-,73+,74-,75+,76+/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](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[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
106
Rings
5
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1521.76
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
12.17
Molar Refractivity
403.25
Admin
Created at
-
Updated at
26th Jul 2021