Structure Database (LMSD)
Systematic Name
Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601GM04
Formula
Exact Mass
Calculate m/z
1893.034681
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)
MEZXBHHTYIRKKC-SMODJBSVSA-N
InChi (Click to copy)
InChI=1S/C88H156N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(105)92-52(53(101)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-120-82-74(114)71(111)77(59(45-96)123-82)127-84-75(115)72(112)76(60(46-97)124-84)126-81-65(91-51(5)100)78(128-83-73(113)70(110)67(107)57(43-94)122-83)69(109)61(125-81)48-121-87(85(116)117)40-54(102)64(90-50(4)99)80(130-87)68(108)58(44-95)129-88(86(118)119)41-55(103)63(89-49(3)98)79(131-88)66(106)56(104)42-93/h36,38,52-61,63-84,93-97,101-104,106-115H,6-35,37,39-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,100)(H,92,105)(H,116,117)(H,118,119)/b38-36+/t52-,53+,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-,87+,88+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
6
Aromatic Rings
0
Rotatable Bonds
63
Van der Waals Molecular Volume
1825.13
Topological Polar Surface Area
698.55
Hydrogen Bond Donors
25
Hydrogen Bond Acceptors
43
logP
9.42
Molar Refractivity
479.09
Admin
Created at
-
Updated at
27th Aug 2021