Structure Database (LMSD)
Systematic Name
Fucα1-2Galα1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0506AA06
Formula
Exact Mass
Calculate m/z
1309.884979
Sum Composition
Status
Computationally Generated
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)
YVSTXAJSHZIEIJ-NALZUUIKSA-N
InChi (Click to copy)
InChI=1S/C68H127NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(74)69-47(48(73)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-84-65-60(82)58(80)62(51(44-72)88-65)89-67-61(83)63(55(77)50(43-71)86-67)90-68-64(57(79)54(76)49(42-70)87-68)91-66-59(81)56(78)53(75)46(3)85-66/h38,40,46-51,53-68,70-73,75-83H,4-37,39,41-45H2,1-3H3,(H,69,74)/b40-38+/t46-,47+,48-,49-,50-,51-,53-,54+,55+,56-,57+,58-,59+,60-,61-,62-,63+,64-,65-,66-,67+,68-/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](O)[C@H]3O[C@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
91
Rings
4
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1334.62
Topological Polar Surface Area
374.21
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
23
logP
13.23
Molar Refractivity
354.07
Admin
Created at
-
Updated at
26th Jul 2021