Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505BL02
Formula
Exact Mass
Calculate m/z
1781.966267
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)
CYBWCBSKCUFVLC-QBRMULFNSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O38/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-54(96)85-45(46(95)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)42-110-78-66(106)64(104)72(53(41-92)117-78)120-82-68(108)74(59(99)49(37-88)114-82)122-77-55(83-43(3)93)61(101)70(51(39-90)115-77)118-80-67(107)73(58(98)48(36-87)112-80)121-76-56(84-44(4)94)62(102)71(52(40-91)116-76)119-81-69(109)75(60(100)50(38-89)113-81)123-79-65(105)63(103)57(97)47(35-86)111-79/h31,33,45-53,55-82,86-92,95,97-109H,5-30,32,34-42H2,1-4H3,(H,83,93)(H,84,94)(H,85,96)/b33-31+/t45-,46+,47+,48+,49+,50+,51+,52+,53+,55+,56+,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-/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](O[C@@H]3O[C@H](CO)[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@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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
123
Rings
7
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1697.10
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
8.27
Molar Refractivity
449.28
Admin
Created at
-
Updated at
26th Jul 2021