Structure Database (LMSD)
Systematic Name
Fucα1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505CN03
Formula
Exact Mass
Calculate m/z
1778.007737
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)
VVRVDAAZGPJMEZ-HLEFYLEZSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O36/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-56(96)87-49(50(95)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)44-110-80-69(107)66(104)73(54(42-91)117-80)119-83-70(108)77(62(100)51(39-88)113-83)123-79-58(86-48(6)94)75(121-82-68(106)65(103)60(98)46(4)112-82)74(55(43-92)116-79)120-84-71(109)76(61(99)52(40-89)114-84)122-78-57(85-47(5)93)63(101)72(53(41-90)115-78)118-81-67(105)64(102)59(97)45(3)111-81/h35,37,45-46,49-55,57-84,88-92,95,97-109H,7-34,36,38-44H2,1-6H3,(H,85,93)(H,86,94)(H,87,96)/b37-35+/t45-,46-,49+,50-,51-,52-,53-,54-,55-,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+,84+/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](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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=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
1714.12
Topological Polar Surface Area
615.38
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
36
logP
10.54
Molar Refractivity
454.71
Admin
Created at
-
Updated at
26th Jul 2021