Structure Database (LMSD)
Systematic Name
NeuGcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601FG02
Formula
Exact Mass
Calculate m/z
1868.961911
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)
YGJAJTACUSVRDT-KMGHTPHHSA-N
InChi (Click to copy)
InChI=1S/C84H148N4O41/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-56(102)86-46(47(98)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)44-118-78-68(111)67(110)72(55(41-94)122-78)124-79-69(112)75(63(106)51(37-90)119-79)125-77-61(85-45(3)97)66(109)71(54(40-93)121-77)123-80-70(113)76(64(107)52(38-91)120-80)129-84(82(116)117)35-49(100)60(88-58(104)43-96)74(128-84)65(108)53(39-92)126-83(81(114)115)34-48(99)59(87-57(103)42-95)73(127-83)62(105)50(101)36-89/h30,32,46-55,59-80,89-96,98-101,105-113H,4-29,31,33-44H2,1-3H3,(H,85,97)(H,86,102)(H,87,103)(H,88,104)(H,114,115)(H,116,117)/b32-30+/t46-,47+,48-,49-,50+,51+,52+,53+,54+,55+,59+,60+,61+,62+,63-,64-,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76-,77-,78+,79-,80-,83+,84-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
129
Rings
6
Aromatic Rings
0
Rotatable Bonds
61
Van der Waals Molecular Volume
1773.51
Topological Polar Surface Area
739.01
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
45
logP
6.38
Molar Refractivity
464.43
Admin
Created at
-
Updated at
27th Aug 2021