Structure Database (LMSD)
Systematic Name
Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502AN03
Formula
Exact Mass
Calculate m/z
1565.891644
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)
KRYLRNYLKFCYIH-OEBSZKMQSA-N
InChi (Click to copy)
InChI=1S/C74H135NO33/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-50(83)75-42(43(82)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)41-97-69-59(92)56(89)64(48(39-80)102-69)104-71-60(93)57(90)65(49(40-81)103-71)105-72-61(94)67(53(86)45(36-77)99-72)107-74-63(96)68(54(87)47(38-79)101-74)108-73-62(95)66(52(85)46(37-78)100-73)106-70-58(91)55(88)51(84)44(35-76)98-70/h31,33,42-49,51-74,76-82,84-96H,3-30,32,34-41H2,1-2H3,(H,75,83)/b33-31+/t42-,43+,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65-,66-,67-,68-,69+,70+,71-,72+,73+,74+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
108
Rings
6
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1510.39
Topological Polar Surface Area
556.88
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
9.23
Molar Refractivity
399.64
Admin
Created at
-
Updated at
26th Jul 2021