Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601BP01
Formula
Exact Mass
Calculate m/z
1898.972476
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)
DIPBCXLGMHBNNL-HFMQJIJYSA-N
InChi (Click to copy)
InChI=1S/C85H150N4O42/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-46(100)45(88-55(103)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-118-80-67(112)65(110)73(53(39-95)123-80)127-81-68(113)66(111)72(54(40-96)124-81)125-79-59(87-44(4)99)74(61(106)49(35-91)119-79)128-82-69(114)76(62(107)50(36-92)120-82)129-78-58(86-43(3)98)64(109)71(52(38-94)122-78)126-83-70(115)77(63(108)51(37-93)121-83)131-85(84(116)117)33-47(101)57(89-56(104)41-97)75(130-85)60(105)48(102)34-90/h29,31,45-54,57-83,90-97,100-102,105-115H,5-28,30,32-42H2,1-4H3,(H,86,98)(H,87,99)(H,88,103)(H,89,104)(H,116,117)/b31-29+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,57+,58+,59+,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77-,78-,79-,80+,81-,82-,83-,85-/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@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
131
Rings
7
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1789.88
Topological Polar Surface Area
742.47
Hydrogen Bond Donors
27
Hydrogen Bond Acceptors
42
logP
6.39
Molar Refractivity
471.26
Admin
Created at
-
Updated at
26th Jul 2021