Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0503AK04
Formula
Exact Mass
Calculate m/z
1618.954578
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)
PSQXUJGFSGKJQP-UHMOJQSGSA-N
InChi (Click to copy)
InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-66(99)62(95)69(52(42-84)106-74)109-77-67(100)63(96)68(53(43-85)107-77)108-73-55(79-46(4)86)70(58(91)50(40-82)103-73)110-78-72(112-75-64(97)60(93)56(89)45(3)102-75)71(59(92)51(41-83)105-78)111-76-65(98)61(94)57(90)49(39-81)104-76/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45-,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+/m1/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@H]5O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1579.16
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
10.89
Molar Refractivity
418.57
Admin
Created at
-
Updated at
26th Jul 2021