Structure Database (LMSD)
Systematic Name
GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AJ01
Formula
Exact Mass
Calculate m/z
1429.829317
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)
TVRJYVWZASCEKN-BHKJDBCYSA-N
InChi (Click to copy)
InChI=1S/C68H123N3O28/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(79)41(71-48(80)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-90-66-57(87)56(86)60(47(37-76)95-66)96-67-58(88)63(54(84)45(35-74)93-67)99-65-50(70-40(4)78)61(52(82)44(34-73)92-65)97-68-59(89)62(53(83)46(36-75)94-68)98-64-49(69-39(3)77)55(85)51(81)43(33-72)91-64/h29,31,41-47,49-68,72-76,79,81-89H,5-28,30,32-38H2,1-4H3,(H,69,77)(H,70,78)(H,71,80)/b31-29+/t41-,42+,43+,44+,45+,46+,47+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66+,67-,68-/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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
99
Rings
5
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1391.72
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
8.41
Molar Refractivity
368.68
Admin
Created at
-
Updated at
26th Jul 2021