Structure Database (LMSD)
Systematic Name
NeuAcα2-3Galβ1-3(NeuAcα2-6)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601DU06
Formula
Exact Mass
Calculate m/z
1949.097281
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)
FXQLZKOIRCNZCF-JCOOVPSASA-N
InChi (Click to copy)
InChI=1S/C92H164N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(105)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-124-86-76(117)75(116)79(64(50-101)128-86)130-87-77(118)83(72(113)62(48-99)126-87)132-85-69(95-55(5)104)80(74(115)65(129-85)52-125-91(89(120)121)44-58(106)67(93-53(3)102)81(133-91)70(111)60(108)46-97)131-88-78(119)84(73(114)63(49-100)127-88)135-92(90(122)123)45-59(107)68(94-54(4)103)82(134-92)71(112)61(109)47-98/h40,42,56-65,67-88,97-101,105-109,111-119H,6-39,41,43-52H2,1-5H3,(H,93,102)(H,94,103)(H,95,104)(H,96,110)(H,120,121)(H,122,123)/b42-40+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87-,88-,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](O)[C@H](O[C@@H]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
135
Rings
6
Aromatic Rings
0
Rotatable Bonds
67
Van der Waals Molecular Volume
1894.33
Topological Polar Surface Area
698.55
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
39
logP
10.98
Molar Refractivity
497.56
Admin
Created at
-
Updated at
26th Jul 2021