Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0506AJ07
Formula
Exact Mass
Calculate m/z
1905.071066
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)
ZJHKCBXHBYMCJZ-CWAMAWHFSA-N
InChi (Click to copy)
InChI=1S/C90H160N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(105)94-53(54(104)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-119-87-75(115)73(113)81(59(46-99)125-87)130-90-78(118)83(132-89-77(117)82(68(108)57(44-97)123-89)131-86-64(92-51(4)102)71(111)67(107)56(43-96)122-86)69(109)61(127-90)49-120-84-65(93-52(5)103)72(112)79(58(45-98)124-84)129-88-76(116)74(114)80(60(47-100)126-88)128-85-63(91-50(3)101)70(110)66(106)55(42-95)121-85/h20-21,38,40,53-61,63-90,95-100,104,106-118H,6-19,22-37,39,41-49H2,1-5H3,(H,91,101)(H,92,102)(H,93,103)(H,94,105)/b21-20-,40-38+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[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
132
Rings
7
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1841.22
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.54
Molar Refractivity
488.49
Admin
Created at
-
Updated at
26th Jul 2021