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
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
Other Databases
PubChem CID
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