Structure Database (LMSD)
Common Name
GM4(d18:1/16:0)
Systematic Name
NeuAcα2-3Galβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AA01
Formula
Exact Mass
Calculate m/z
990.660338
Sum Composition
Status
Active (generated by computational methods)
3D model of GM4(d18:1/16:0)
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
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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)
PKLSFJOTJYLMTM-LXKOWMRQSA-N
InChi (Click to copy)
InChI=1S/C51H94N2O16/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(57)37(53-42(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-66-49-46(63)48(45(62)41(34-55)67-49)69-51(50(64)65)32-39(58)43(52-36(3)56)47(68-51)44(61)40(59)33-54/h28,30,37-41,43-49,54-55,57-59,61-63H,4-27,29,31-35H2,1-3H3,(H,52,56)(H,53,60)(H,64,65)/b30-28+/t37-,38+,39-,40+,41+,43+,44+,45-,46+,47+,48-,49+,51-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
69
Rings
2
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
1018.22
Topological Polar Surface Area
298.40
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
16
logP
9.14
Molar Refractivity
267.75
Admin
Created at
-
Updated at
26th Jul 2021