Structure Database (LMSD)
Common Name
GM1(d18:1/14:0)
Systematic Name
Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/14:0)
Synonyms
LM ID
LMSP0601AP09
Formula
Exact Mass
Calculate m/z
1489.814062
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of GM1(d18:1/14:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YUPIAMZAKKQJKG-HOIOFUNGSA-N
InChi (Click to copy)
InChI=1S/C69H123N3O31/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-41(80)40(72-48(83)30-28-26-24-22-19-16-14-12-10-8-6-2)37-94-65-57(90)55(88)59(46(35-76)97-65)99-67-58(91)63(103-69(68(92)93)31-42(81)49(70-38(3)78)62(102-69)51(84)43(82)32-73)60(47(36-77)98-67)100-64-50(71-39(4)79)61(53(86)45(34-75)95-64)101-66-56(89)54(87)52(85)44(33-74)96-66/h27,29,40-47,49-67,73-77,80-82,84-91H,5-26,28,30-37H2,1-4H3,(H,70,78)(H,71,79)(H,72,83)(H,92,93)/b29-27+/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-,69-/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]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
103
Rings
5
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1432.75
Topological Polar Surface Area
550.93
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
31
logP
7.12
Molar Refractivity
377.16
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.
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Admin
Created at
-
Updated at
26th Jul 2021