Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0503AC04
Formula
Exact Mass
Calculate m/z
1513.923217
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)
TYVUHZBZRRTVCR-CCORSZJUSA-N
InChi (Click to copy)
InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)61(91)67(52(42-81)100-72)103-73-64(94)62(92)66(53(43-82)101-73)102-71-56(76-46(4)84)68(58(88)50(40-79)98-71)104-74-65(95)69(59(89)51(41-80)99-74)105-70-55(75-45(3)83)60(90)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,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-/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]3NC(=O)C)[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
105
Rings
5
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1495.52
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
10.75
Molar Refractivity
396.38
Admin
Created at
-
Updated at
26th Jul 2021