Structure Database (LMSD)
Systematic Name
NeuGcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601FG01
Formula
Exact Mass
Calculate m/z
1840.930611
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)
GWOLYNROTKITNS-DNFUUTIOSA-N
InChi (Click to copy)
InChI=1S/C82H144N4O41/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-45(96)44(84-54(100)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)42-116-76-66(109)65(108)70(53(39-92)120-76)122-77-67(110)73(61(104)49(35-88)117-77)123-75-59(83-43(3)95)64(107)69(52(38-91)119-75)121-78-68(111)74(62(105)50(36-89)118-78)127-82(80(114)115)33-47(98)58(86-56(102)41-94)72(126-82)63(106)51(37-90)124-81(79(112)113)32-46(97)57(85-55(101)40-93)71(125-81)60(103)48(99)34-87/h28,30,44-53,57-78,87-94,96-99,103-111H,4-27,29,31-42H2,1-3H3,(H,83,95)(H,84,100)(H,85,101)(H,86,102)(H,112,113)(H,114,115)/b30-28+/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,57+,58+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-,74-,75-,76+,77-,78-,81+,82-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
127
Rings
6
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1738.91
Topological Polar Surface Area
739.01
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
5.60
Molar Refractivity
455.19
Admin
Created at
-
Updated at
27th Aug 2021