Structure Database (LMSD)
Systematic Name
GalNAcβ1-3(Galβ1-3GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502BL08
Formula
Exact Mass
Calculate m/z
1730.022992
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)
PJEKGOKXLUYBBP-YIMYULRNSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(97)87-52(53(96)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-109-81-71(106)68(103)74(57(46-91)113-81)116-83-72(107)69(104)75(58(47-92)114-83)117-84-73(108)78(120-79-61(85-50(3)94)66(101)63(98)54(43-88)110-79)76(59(48-93)115-84)118-80-62(86-51(4)95)77(65(100)56(45-90)111-80)119-82-70(105)67(102)64(99)55(44-89)112-82/h19-20,39,41,52-59,61-84,88-93,96,98-108H,5-18,21-38,40,42-49H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b20-19-,41-39+/t52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63-,64-,65-,66+,67-,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78+,79-,80-,81+,82-,83-,84+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[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](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1697.47
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
11.63
Molar Refractivity
450.44
Admin
Created at
-
Updated at
26th Jul 2021