Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0504AO05
Formula
Exact Mass
Calculate m/z
1907.086716
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)
CQOZOAZPPFCOHZ-ZYQWOYFZSA-N
InChi (Click to copy)
InChI=1S/C90H162N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(106)94-53(54(105)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-119-87-74(115)73(114)78(61(48-101)126-87)127-88-75(116)82(70(111)58(45-98)123-88)131-85-64(92-51(4)103)80(68(109)56(43-96)121-85)129-90-77(118)83(71(112)60(47-100)125-90)132-86-65(93-52(5)104)79(67(108)57(44-97)122-86)128-89-76(117)81(69(110)59(46-99)124-89)130-84-63(91-50(3)102)72(113)66(107)55(42-95)120-84/h38,40,53-61,63-90,95-101,105,107-118H,6-37,39,41-49H2,1-5H3,(H,91,102)(H,92,103)(H,93,104)(H,94,106)/b40-38+/t53-,54+,55+,56+,57+,58+,59+,60+,61+,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+,88-,89-,90-/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](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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[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
132
Rings
7
Aromatic Rings
0
Rotatable Bonds
62
Van der Waals Molecular Volume
1843.86
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.76
Molar Refractivity
488.58
Admin
Created at
-
Updated at
26th Jul 2021