Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0503AC03
Formula
Exact Mass
Calculate m/z
1485.891917
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)
JSQCVOSAZXDWBD-IEQSTLNASA-N
InChi (Click to copy)
InChI=1S/C72H131N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(84)75-45(46(83)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-94-70-61(91)59(89)65(50(40-79)98-70)101-71-62(92)60(90)64(51(41-80)99-71)100-69-54(74-44(4)82)66(56(86)48(38-77)96-69)102-72-63(93)67(57(87)49(39-78)97-72)103-68-53(73-43(3)81)58(88)55(85)47(37-76)95-68/h33,35,45-51,53-72,76-80,83,85-93H,5-32,34,36-42H2,1-4H3,(H,73,81)(H,74,82)(H,75,84)/b35-33+/t45-,46+,47+,48+,49+,50+,51+,53+,54+,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65+,66+,67-,68-,69-,70+,71-,72-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
103
Rings
5
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1460.92
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
9.97
Molar Refractivity
387.15
Admin
Created at
-
Updated at
26th Jul 2021