Structure Database (LMSD)
Systematic Name
Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502BM08
Formula
Exact Mass
Calculate m/z
1673.001528
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)
XDBYTFSJOAUKDE-KAHZOGFCSA-N
InChi (Click to copy)
InChI=1S/C82H148N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-79-67(100)64(97)72(55(45-87)109-79)114-81-69(102)66(99)73(57(47-89)111-81)115-80-68(101)65(98)71(56(46-88)110-80)113-78-59(83-50(4)90)74(61(94)53(43-85)107-78)116-82-70(103)75(62(95)54(44-86)108-82)112-76-63(96)60(93)49(3)106-77(76)104/h19-20,39,41,49,51-57,59-82,85-89,91,93-104H,5-18,21-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b20-19-,41-39+/t49-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77+,78-,79+,80+,81-,82-/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)NC(=O)C)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1645.72
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
34
logP
12.23
Molar Refractivity
436.94
Admin
Created at
-
Updated at
4th Aug 2021