Structure Database (LMSD)
Systematic Name
Galβ1-4GalNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0503AD05
Formula
Exact Mass
Calculate m/z
1704.007342
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)
ARVVRGJXJFICOB-OJDJMBECSA-N
InChi (Click to copy)
InChI=1S/C82H149N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(95)85-50(51(94)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-107-79-69(104)66(101)74(56(45-90)112-79)116-81-70(105)67(102)73(57(46-91)113-81)114-78-60(84-49(4)93)75(62(97)53(42-87)108-78)117-82-71(106)76(63(98)54(43-88)110-82)118-77-59(83-48(3)92)64(99)72(55(44-89)111-77)115-80-68(103)65(100)61(96)52(41-86)109-80/h37,39,50-57,59-82,86-91,94,96-106H,5-36,38,40-47H2,1-4H3,(H,83,92)(H,84,93)(H,85,95)/b39-37+/t50-,51+,52+,53+,54+,55+,56+,57+,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76-,77-,78-,79+,80-,81-,82-/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
118
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1665.51
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.07
Molar Refractivity
441.30
Admin
Created at
-
Updated at
26th Jul 2021