Structure Database (LMSD)
Systematic Name
Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505CI01
Formula
Exact Mass
Calculate m/z
1737.940052
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)
PASHJOHIKDTFPK-CASMUTSGSA-N
InChi (Click to copy)
InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)69(50(38-88)114-76)116-80-66(105)72(57(96)47(35-85)111-80)119-74-53(81-42(4)90)59(98)68(49(37-87)112-74)115-79-67(106)73(58(97)48(36-86)110-79)120-75-54(82-43(5)91)71(118-78-64(103)61(100)56(95)46(34-84)109-78)70(51(39-89)113-75)117-77-63(102)60(99)55(94)41(3)108-77/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41-,44+,45-,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+,73+,74+,75+,76-,77-,78+,79+,80+/m1/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](O[C@@H]3O[C@H](CO)[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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
7
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1653.71
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
8.24
Molar Refractivity
438.15
Admin
Created at
-
Updated at
26th Jul 2021