Glycoside
...
GD124262

Name:
brassicicolin a

Formula:
C32H54O14N2

Smiles:
[CH-]=NC(C(=O)OC(COC(=O)C(O)C(C)C)C(OC(C)=O)C(OC(C)=O)C(COC(=O)C(O)C(C)C)OC(=O)C([NH2+]C)C(C)C)C(C)C

Aglycone:
CC(C)C(O)C=O.CC(C)C(O)C=O.C[NH2+]C(C=O)C(C)C.[CH-]=NC(C=O)C(C)C

Sugarmoiety:
CC(=O)OC(C(COO)OO)C(OC(C)=O)C(COO)OO

Other Identifiers

Properties
HBA: 16 RingCount: 0
HBD: 4 FractionCSP3: 0.78
AlogP: -0.39 Num_rotatable_bonds: 21
MolWt: 690.78 Num_heavy_atoms: 48
TPSA: 227.23 NumAromaticRings: 0

Unique Aglycone
AD46500
Formula: C5H10O2

Smiles:
CC(C)C(O)C=O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 0.2 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD50188
Formula: C6H14ON

Smiles:
C[NH2+]C(C=O)C(C)C
HBA: 2 RingCount: 0
HBD: 2 FractionCSP3: 0.83
AlogP: -0.6 Num_rotatable_bonds: 3
MolWt: 116.18 Num_heavy_atoms: 8
TPSA: 33.68 NumAromaticRings: 0
AD50189
Formula: C6H10ON

Smiles:
[CH-]=NC(C=O)C(C)C
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.79 Num_rotatable_bonds: 3
MolWt: 112.15 Num_heavy_atoms: 8
TPSA: 29.43 NumAromaticRings: 0

Sugarmoiety
SD04278

CC(=O)OC(C(COO)OO)C(OC(C)=O)C(COO)OO