Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0506AO04
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)
KJWKMWKLQXFRHM-KESWXNFZSA-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(85)77-47(48(84)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)43-96-72-64(93)63(92)67(52(42-81)101-72)103-74-66(95)69(60(89)53(102-74)44-97-70-55(75-45(3)82)61(90)57(86)49(39-78)98-70)105-73-65(94)68(59(88)51(41-80)100-73)104-71-56(76-46(4)83)62(91)58(87)50(40-79)99-71/h35,37,47-53,55-74,78-81,84,86-95H,5-34,36,38-44H2,1-4H3,(H,75,82)(H,76,83)(H,77,85)/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[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]4NC(=O)C)[C@H]3O)[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