Structure Database (LMSD)
Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AF02
Formula
Exact Mass
Calculate m/z
1723.924402
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)
MYTZSBPEIDFANA-QLJFUJHGSA-N
InChi (Click to copy)
InChI=1S/C79H141N3O37/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-53(94)81-44(45(91)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)42-108-74-63(102)61(100)67(51(39-87)112-74)114-75-64(103)62(101)68(52(40-88)113-75)115-76-65(104)71(59(98)49(37-85)110-76)117-73-56(80-43(3)90)69(58(97)48(36-84)109-73)116-77-66(105)72(60(99)50(38-86)111-77)119-79(78(106)107)34-46(92)55(82-54(95)41-89)70(118-79)57(96)47(93)35-83/h30,32,44-52,55-77,83-89,91-93,96-105H,4-29,31,33-42H2,1-3H3,(H,80,90)(H,81,94)(H,82,95)(H,106,107)/b32-30+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,55+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68-,69+,70+,71-,72-,73-,74+,75-,76+,77-,79-/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](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
119
Rings
6
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1646.13
Topological Polar Surface Area
652.38
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
37
logP
7.48
Molar Refractivity
433.21
Admin
Created at
-
Updated at
26th Jul 2021