Structure Database (LMSD)
Common Name
GM4(d18:1/24:1(15Z))
Systematic Name
NeuAcα2-3Galβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601AA07
Formula
Exact Mass
Calculate m/z
1100.769888
Sum Composition
Status
Active (generated by computational methods)
3D model of GM4(d18:1/24:1(15Z))
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
Reactions
Filter by species:
ⓘ
Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
String Representations
InChiKey (Click to copy)
JVWSBRBXDBVYAU-JFZJYRQASA-N
InChi (Click to copy)
InChI=1S/C59H108N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(68)61-45(46(65)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-74-57-54(71)56(53(70)49(42-63)75-57)77-59(58(72)73)40-47(66)51(60-44(3)64)55(76-59)52(69)48(67)41-62/h18-19,36,38,45-49,51-57,62-63,65-67,69-71H,4-17,20-35,37,39-43H2,1-3H3,(H,60,64)(H,61,68)(H,72,73)/b19-18-,38-36+/t45-,46+,47-,48+,49+,51+,52+,53-,54+,55+,56-,57+,59-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
77
Rings
2
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
1153.98
Topological Polar Surface Area
298.40
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
12.04
Molar Refractivity
304.59
Admin
Created at
-
Updated at
26th Jul 2021