Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506BD02
Formula
Exact Mass
Calculate m/z
1213.754694
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)
VKSOTPUEYYAACL-BQATWODUSA-N
InChi (Click to copy)
InChI=1S/C60H111NO23/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-44(67)61-38(39(66)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)37-77-57-51(74)49(72)54(43(36-65)81-57)82-59-52(75)56(47(70)41(34-63)79-59)84-60-53(76)55(46(69)42(35-64)80-60)83-58-50(73)48(71)45(68)40(33-62)78-58/h29,31,38-43,45-60,62-66,68-76H,3-28,30,32-37H2,1-2H3,(H,61,67)/b31-29+/t38-,39+,40+,41+,42+,43+,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59-,60+/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]4O)[C@H]3O)[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
84
Rings
4
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
1205.01
Topological Polar Surface Area
394.44
Hydrogen Bond Donors
15
Hydrogen Bond Acceptors
23
logP
9.36
Molar Refractivity
319.03
Admin
Created at
-
Updated at
26th Jul 2021