Structure Database (LMSD)
Systematic Name
Fucα1-2Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AU01
Formula
Exact Mass
Calculate m/z
1331.781304
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)
FETDANQQZDWRMB-MGIVIHAZSA-N
InChi (Click to copy)
InChI=1S/C64H117NO27/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(70)38(65-44(71)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-83-60-53(80)50(77)56(42(34-68)87-60)89-62-54(81)51(78)57(43(35-69)88-62)90-63-55(82)58(47(74)41(33-67)85-63)91-64-59(49(76)46(73)40(32-66)86-64)92-61-52(79)48(75)45(72)37(3)84-61/h28,30,37-43,45-64,66-70,72-82H,4-27,29,31-36H2,1-3H3,(H,65,71)/b30-28+/t37-,38+,39-,40-,41-,42-,43-,45-,46+,47+,48-,49+,50-,51-,52+,53-,54-,55-,56-,57+,58+,59-,60-,61-,62+,63-,64-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
92
Rings
5
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
1297.01
Topological Polar Surface Area
455.43
Hydrogen Bond Donors
17
Hydrogen Bond Acceptors
27
logP
8.87
Molar Refractivity
343.58
Admin
Created at
-
Updated at
26th Jul 2021