Structure Database (LMSD)
Systematic Name
Galα1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601GS07
Formula
Exact Mass
Calculate m/z
1790.007737
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)
IUHYVWINJGNGKK-BFIYCCGGSA-N
InChi (Click to copy)
InChI=1S/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(99)88-51(52(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-113-80-71(108)69(106)75(58(46-93)118-80)121-82-72(109)77(122-81-70(107)68(105)64(101)55(43-90)115-81)66(103)59(119-82)48-114-79-62(87-50(4)95)67(104)74(57(45-92)117-79)120-83-73(110)78(65(102)56(44-91)116-83)124-85(84(111)112)41-53(97)61(86-49(3)94)76(123-85)63(100)54(98)42-89/h19-20,37,39,51-59,61-83,89-93,96-98,100-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,94)(H,87,95)(H,88,99)(H,111,112)/b20-19-,39-37+/t51-,52+,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-,85-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[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]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
124
Rings
6
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1738.50
Topological Polar Surface Area
632.15
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
36
logP
10.34
Molar Refractivity
458.92
Admin
Created at
-
Updated at
26th Jul 2021