Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601DM03
Formula
Exact Mass
Calculate m/z
1923.045246
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)
IBOHXRZIUDQACZ-YFHBCAACSA-N
InChi (Click to copy)
InChI=1S/C89H158N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(105)93-51(52(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-120-84-73(115)71(113)76(57(43-97)126-84)128-86-74(116)80(68(110)59(127-86)46-121-82-62(91-49(5)100)69(111)66(108)55(41-95)123-82)131-83-63(92-50(6)101)79(77(58(44-98)125-83)129-85-72(114)70(112)64(106)47(3)122-85)130-87-75(117)81(67(109)56(42-96)124-87)133-89(88(118)119)39-53(103)61(90-48(4)99)78(132-89)65(107)54(104)40-94/h35,37,47,51-59,61-87,94-98,102-104,106-117H,7-34,36,38-46H2,1-6H3,(H,90,99)(H,91,100)(H,92,101)(H,93,105)(H,118,119)/b37-35+/t47-,51+,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+,84-,85-,86+,87+,89+/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]3O[C@H](CO)[C@@H](O)[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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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]3NC(=O)C)[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
133
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1841.50
Topological Polar Surface Area
702.01
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
40
logP
9.43
Molar Refractivity
485.93
Admin
Created at
-
Updated at
26th Jul 2021