Structure Database (LMSD)
Systematic Name
NeuGcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601FG06
Formula
Exact Mass
Calculate m/z
1981.087111
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)
IYYHBBLQDSIINN-QYYATSDVSA-N
InChi (Click to copy)
InChI=1S/C92H164N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(110)94-54(55(106)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)52-126-86-76(119)75(118)80(63(49-102)130-86)132-87-77(120)83(71(114)59(45-98)127-87)133-85-69(93-53(3)105)74(117)79(62(48-101)129-85)131-88-78(121)84(72(115)60(46-99)128-88)137-92(90(124)125)43-57(108)68(96-66(112)51-104)82(136-92)73(116)61(47-100)134-91(89(122)123)42-56(107)67(95-65(111)50-103)81(135-91)70(113)58(109)44-97/h38,40,54-63,67-88,97-104,106-109,113-121H,4-37,39,41-52H2,1-3H3,(H,93,105)(H,94,110)(H,95,111)(H,96,112)(H,122,123)(H,124,125)/b40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,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]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(CO)=O)O)O)(O1)[H])NC(CO)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
137
Rings
6
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
1911.91
Topological Polar Surface Area
739.01
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
9.50
Molar Refractivity
501.36
Admin
Created at
-
Updated at
27th Aug 2021