Structure Database (LMSD)
Systematic Name
Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AU02
Formula
Exact Mass
Calculate m/z
1359.812604
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)
XXDSAQUQSXFMQA-QGQZYLILSA-N
InChi (Click to copy)
InChI=1S/C66H121NO27/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(73)67-40(41(72)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-85-62-55(82)52(79)58(44(36-70)89-62)91-64-56(83)53(80)59(45(37-71)90-64)92-65-57(84)60(49(76)43(35-69)87-65)93-66-61(51(78)48(75)42(34-68)88-66)94-63-54(81)50(77)47(74)39(3)86-63/h30,32,39-45,47-66,68-72,74-84H,4-29,31,33-38H2,1-3H3,(H,67,73)/b32-30+/t39-,40+,41-,42-,43-,44-,45-,47-,48+,49+,50-,51+,52-,53-,54+,55-,56-,57-,58-,59+,60+,61-,62-,63-,64+,65-,66-/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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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
94
Rings
5
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1331.61
Topological Polar Surface Area
455.43
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
9.65
Molar Refractivity
352.82
Admin
Created at
-
Updated at
26th Jul 2021