Structure Database (LMSD)
Systematic Name
GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0502BD07
Formula
Exact Mass
Calculate m/z
1539.938867
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)
VOXXBMTYEXKPJU-VBAOXBJFSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(87)79-49(50(86)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)45-98-74-66(95)64(93)69(53(43-82)102-74)105-75-67(96)65(94)70(54(44-83)103-75)106-76-68(97)71(61(90)52(42-81)101-76)107-73-58(78-48(4)85)63(92)60(89)55(104-73)46-99-72-57(77-47(3)84)62(91)59(88)51(41-80)100-72/h19-20,37,39,49-55,57-76,80-83,86,88-97H,5-18,21-36,38,40-46H2,1-4H3,(H,77,84)(H,78,85)(H,79,87)/b20-19-,39-37+/t49-,50+,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70-,71-,72+,73-,74+,75-,76+/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]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
107
Rings
5
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1527.48
Topological Polar Surface Area
493.40
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
11.31
Molar Refractivity
405.52
Admin
Created at
-
Updated at
26th Jul 2021