Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AZ02
Formula
Exact Mass
Calculate m/z
1197.759779
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)
QAFLQAYNBCGVDI-HYTPDWBMSA-N
InChi (Click to copy)
InChI=1S/C60H111NO22/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(66)61-39(40(65)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-76-57-53(75)50(72)54(43(36-64)80-57)81-60-56(83-58-51(73)48(70)45(67)38(3)77-58)55(47(69)42(35-63)79-60)82-59-52(74)49(71)46(68)41(34-62)78-59/h30,32,38-43,45-60,62-65,67-75H,4-29,31,33-37H2,1-3H3,(H,61,66)/b32-30+/t38-,39+,40-,41-,42-,43-,45-,46+,47+,48-,49+,50-,51+,52-,53-,54-,55+,56-,57-,58-,59-,60+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
4
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
1196.22
Topological Polar Surface Area
374.21
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
22
logP
10.11
Molar Refractivity
317.13
Admin
Created at
-
Updated at
26th Jul 2021