Structure Database (LMSD)
Systematic Name
GalNAcβ1-3Galα1-3(GalNAcβ1-4Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0506AJ08
Formula
Exact Mass
Calculate m/z
1933.102366
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)
XBVTVLVYZPNKCG-NSAVQKFBSA-N
InChi (Click to copy)
InChI=1S/C92H164N4O38/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(107)96-55(56(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)50-121-89-77(117)75(115)83(61(48-101)127-89)132-92-80(120)85(134-91-79(119)84(70(110)59(46-99)125-91)133-88-66(94-53(4)104)73(113)69(109)58(45-98)124-88)71(111)63(129-92)51-122-86-67(95-54(5)105)74(114)81(60(47-100)126-86)131-90-78(118)76(116)82(62(49-102)128-90)130-87-65(93-52(3)103)72(112)68(108)57(44-97)123-87/h20-21,40,42,55-63,65-92,97-102,106,108-120H,6-19,22-39,41,43-51H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/b21-20-,42-40+/t55-,56+,57+,58+,59+,60+,61+,62+,63+,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-,91+,92-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
7
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1875.82
Topological Polar Surface Area
664.71
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
11.32
Molar Refractivity
497.72
Admin
Created at
-
Updated at
26th Jul 2021