Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0502BG07
Formula
Exact Mass
Calculate m/z
1701.991692
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)
BPZKDNQGNFXYEW-OJVVBMKASA-N
InChi (Click to copy)
InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-70(104)67(101)74(55(44-89)112-79)116-81-71(105)68(102)75(56(45-90)113-81)117-82-72(106)76(63(97)53(42-87)110-82)118-78-59(83-48(3)91)64(98)62(96)57(114-78)47-108-77-60(84-49(4)92)65(99)73(54(43-88)111-77)115-80-69(103)66(100)61(95)52(41-86)109-80/h19-20,37,39,50-57,59-82,86-90,93,95-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,91)(H,84,92)(H,85,94)/b20-19-,39-37+/t50-,51+,52+,53+,54+,55+,56+,57+,59+,60+,61-,62-,63-,64+,65+,66-,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78-,79+,80-,81-,82+/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
118
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1662.87
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
10.85
Molar Refractivity
441.21
Admin
Created at
-
Updated at
26th Jul 2021