Structure Database (LMSD)
Common Name
GT1a(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601AW08
Formula
Exact Mass
Calculate m/z
2238.17705
Sum Composition
Status
Active (generated by computational methods)
3D model of GT1a(d18:1/26:1(17Z))
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)
JILWKWGXBJIXMC-AYOZUFAISA-N
InChi (Click to copy)
InChI=1S/C103H179N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(126)108-60(61(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-142-95-83(133)82(132)86(70(53-114)145-95)147-97-85(135)93(155-103(100(140)141)47-63(122)74(105-57(4)117)90(152-103)78(128)66(125)49-110)87(71(54-115)146-97)148-94-76(107-59(6)119)88(79(129)67(50-111)143-94)149-96-84(134)92(80(130)68(51-112)144-96)154-102(99(138)139)46-64(123)75(106-58(5)118)91(153-102)81(131)69(52-113)150-101(98(136)137)45-62(121)73(104-56(3)116)89(151-101)77(127)65(124)48-109/h21-22,41,43,60-71,73-97,109-115,120-125,127-135H,7-20,23-40,42,44-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,126)(H,136,137)(H,138,139)(H,140,141)/b22-21-,43-41+/t60-,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,73+,74+,75+,76+,77+,78+,79-,80-,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92-,93+,94-,95+,96-,97-,101+,102-,103-/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]([C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O[C@@]6(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
155
Rings
7
Aromatic Rings
0
Rotatable Bonds
73
Van der Waals Molecular Volume
2145.67
Topological Polar Surface Area
846.17
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
52
logP
9.94
Molar Refractivity
562.46
Admin
Created at
-
Updated at
27th Aug 2021