CCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](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(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC
Name: GM1 ganglioside
SMILES: CCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](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(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCC

Molecular Processing

Molecular formula
C77H139N3O31
Molecular weight
1602.95
Exact mass
1601.9393
XLogP
0.52
TPSA
540.58
H-bond donors
20
H-bond acceptors
30
Rotatable bonds
56
Heavy atoms
111
Rings
5
Aromatic rings
0
Saturated rings
5
Aliphatic rings
5
Stereo centers
28
Undefined stereo
0
Formal charge
0
Heteroatoms
34
Covalent units
1
Fraction Csp3
0.922
Molar refractivity
396.82

Supplementary Information

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Involved in 18 reactions→

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