Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0503AN02
Formula
Exact Mass
Calculate m/z
1295.807792
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)
MIJVOKCWSVDJME-SOOXXUOTSA-N
InChi (Click to copy)
InChI=1S/C64H117N3O23/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48(75)67-42(43(74)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)39-83-63-56(81)55(80)58(46(37-70)86-63)88-64-57(82)60(90-62-50(66-41(4)73)54(79)52(77)45(36-69)85-62)59(47(38-71)87-64)89-61-49(65-40(3)72)53(78)51(76)44(35-68)84-61/h31,33,42-47,49-64,68-71,74,76-82H,5-30,32,34-39H2,1-4H3,(H,65,72)(H,66,73)(H,67,75)/b33-31+/t42-,43+,44+,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57+,58+,59-,60+,61-,62-,63+,64-/m0/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]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
90
Rings
4
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
1290.93
Topological Polar Surface Area
412.18
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
9.65
Molar Refractivity
342.23
Admin
Created at
-
Updated at
26th Jul 2021