Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502AN02
Formula
Exact Mass
Calculate m/z
1537.860344
Sum Composition
Status
Computationally Generated
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)
BAKKOSSUANJGKA-HIUUNEJUSA-N
InChi (Click to copy)
InChI=1S/C72H131NO33/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-48(81)73-40(41(80)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)39-95-67-57(90)54(87)62(46(37-78)100-67)102-69-58(91)55(88)63(47(38-79)101-69)103-70-59(92)65(51(84)43(34-75)97-70)105-72-61(94)66(52(85)45(36-77)99-72)106-71-60(93)64(50(83)44(35-76)98-71)104-68-56(89)53(86)49(82)42(33-74)96-68/h29,31,40-47,49-72,74-80,82-94H,3-28,30,32-39H2,1-2H3,(H,73,81)/b31-29+/t40-,41+,42+,43+,44+,45+,46+,47+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70+,71+,72+/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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[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
106
Rings
6
Aromatic Rings
0
Rotatable Bonds
50
Van der Waals Molecular Volume
1475.79
Topological Polar Surface Area
556.88
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
8.45
Molar Refractivity
390.40
Admin
Created at
-
Updated at
26th Jul 2021