Structure Database (LMSD)
Systematic Name
Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601GM07
Formula
Exact Mass
Calculate m/z
1919.050331
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)
HKHCRSJYMHQUBM-JBTAOMGZSA-N
InChi (Click to copy)
InChI=1S/C90H158N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(107)94-54(55(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-122-84-76(116)73(113)79(61(47-98)125-84)129-86-77(117)74(114)78(62(48-99)126-86)128-83-67(93-53(5)102)80(130-85-75(115)72(112)69(109)59(45-96)124-85)71(111)63(127-83)50-123-89(87(118)119)42-56(104)66(92-52(4)101)82(132-89)70(110)60(46-97)131-90(88(120)121)43-57(105)65(91-51(3)100)81(133-90)68(108)58(106)44-95/h20-21,38,40,54-63,65-86,95-99,103-106,108-117H,6-19,22-37,39,41-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,102)(H,94,107)(H,118,119)(H,120,121)/b21-20-,40-38+/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](CO[C@]4(O[C@@]([H])([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)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@H]4O)[C@H]3NC(=O)C)[C@H](O)[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
133
Rings
6
Aromatic Rings
0
Rotatable Bonds
64
Van der Waals Molecular Volume
1857.09
Topological Polar Surface Area
698.55
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
43
logP
9.98
Molar Refractivity
488.23
Admin
Created at
-
Updated at
27th Aug 2021