Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0506AZ05
Formula
Exact Mass
Calculate m/z
1281.853679
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)
ZZTQXJIOHNJVPN-IJLDWURDSA-N
InChi (Click to copy)
InChI=1S/C66H123NO22/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(72)67-45(46(71)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-82-63-59(81)56(78)60(49(42-70)86-63)87-66-62(89-64-57(79)54(76)51(73)44(3)83-64)61(53(75)48(41-69)85-66)88-65-58(80)55(77)52(74)47(40-68)84-65/h36,38,44-49,51-66,68-71,73-81H,4-35,37,39-43H2,1-3H3,(H,67,72)/b38-36+/t44-,45+,46-,47-,48-,49-,51-,52+,53+,54-,55+,56-,57+,58-,59-,60-,61+,62-,63-,64-,65-,66+/m1/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]3O)[C@H]2O[C@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
89
Rings
4
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1300.02
Topological Polar Surface Area
374.21
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
22
logP
12.45
Molar Refractivity
344.84
Admin
Created at
-
Updated at
26th Jul 2021