Structure Database (LMSD)
Systematic Name
9-OAc-NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CK04
Formula
Exact Mass
Calculate m/z
1935.045246
Status
Computationally Generated
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)
BUBWXVWNYZJBGC-SOXFHOTESA-N
InChi (Click to copy)
InChI=1S/C90H158N4O40/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-64(109)94-54(55(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)48-123-84-73(115)72(114)76(62(46-98)126-84)128-86-75(117)82(134-90(88(120)121)42-57(106)65(91-50(3)100)79(131-90)68(110)58(107)43-95)77(63(47-99)127-86)129-83-67(93-52(5)102)78(70(112)60(44-96)124-83)130-85-74(116)81(71(113)61(45-97)125-85)133-89(87(118)119)41-56(105)66(92-51(4)101)80(132-89)69(111)59(108)49-122-53(6)103/h37,39,54-63,65-86,95-99,104-108,110-117H,7-36,38,40-49H2,1-6H3,(H,91,100)(H,92,101)(H,93,102)(H,94,109)(H,118,119)(H,120,121)/b39-37+/t54-,55+,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-,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]3O[C@@H]([C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
134
Rings
6
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
1865.88
Topological Polar Surface Area
704.62
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
44
logP
9.99
Molar Refractivity
488.64
Admin
Created at
-
Updated at
27th Aug 2021