Structure Database (LMSD)
Systematic Name
Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502BM02
Formula
Exact Mass
Calculate m/z
1562.891978
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WVXVBCRMTMALTN-BOQQLQJZSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O32/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(84)76-43(44(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-97-71-59(92)56(89)64(47(37-79)101-71)106-73-61(94)58(91)65(49(39-81)103-73)107-72-60(93)57(90)63(48(38-80)102-72)105-70-51(75-42(4)82)66(53(86)45(35-77)99-70)108-74-62(95)67(54(87)46(36-78)100-74)104-68-55(88)52(85)41(3)98-69(68)96/h31,33,41,43-49,51-74,77-81,83,85-96H,5-30,32,34-40H2,1-4H3,(H,75,82)(H,76,84)/b33-31+/t41-,43-,44+,45+,46+,47+,48+,49+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63-,64+,65-,66+,67-,68-,69+,70-,71+,72+,73-,74-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC)[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
References
Calculated Physicochemical Properties
Heavy Atoms
108
Rings
6
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1509.96
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
34
logP
9.33
Molar Refractivity
400.10
Admin
Created at
-
Updated at
4th Aug 2021