Glycoside
...
GD122778

Name:
6-[3-(acetyloxy)-1,2-dihydroxypropyl]-2-{[5-({4-[(4-{[5-({6-[({6-[3-(acetyloxy)-1,2-dihydroxypropyl]-2-carboxy-5-acetamido-4-hydroxyoxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-6-[(acetyloxy)methyl]-3-acetamido-4-hydroxyoxan-2-yl]oxy}-6-({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}methyl)-3,5-dihydroxyoxan-2-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-({2-[(acetyloxy)methyl]-6-{[2-({[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}methyl)-6-{[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-5-acetamido-4-hydroxyoxan-3-yl}oxy)-3,4-dihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid

Formula:
C90H148O67N8P2

Smiles:
CC(=O)OCC(O)C(O)C1OC(OCC2OC(OC3C(COC(C)=O)OC(OC4C(O)C(COP(=O)(O)OCCN)OC(OC5C(O)C(CO)OC(OC6C(OC7C(COC(C)=O)OC(OC8C(O)C(COP(=O)(O)OCCN)OC(OC9C(O)C(CO)OC(O)C9N=C(C)O)C8O)C(N=C(C)O)C7O)OC(COC7(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)COC(C)=O)O7)C(O)C6O)C5N=C(C)O)C4O)C(N=C(C)O)C3O)C(O)C(O)C2O)(C(=O)O)CC(O)C1N=C(C)O

Aglycone:
COC(C)=O.COC(C)=O.COC1(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)COC(C)=O)O1.COC1(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)COC(C)=O)O1.COP(=O)(O)OCCN.COP(=O)(O)OCCN

Sugarmoiety:
CC(O)=NC1C(OC2C(O)C(O)OC(OC3C(O)C(CO)OC(OC4C(OC5C(O)OC(OC6C(O)C(O)OC(OC7C(O)C(CO)OC(O)C7N=C(C)O)C6O)C(N=C(C)O)C5O)OC(O)C(O)C4O)C3N=C(C)O)C2O)OC(O)C(OC2OC(O)C(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 75 RingCount: 10
HBD: 36 FractionCSP3: 0.87
AlogP: -16.0 Num_rotatable_bonds: 54
MolWt: 2476.11 Num_heavy_atoms: 167
TPSA: 1159.33 NumAromaticRings: 0

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD22626
Formula: C3H10O4NP

Smiles:
COP(=O)(O)OCCN
HBA: 5 RingCount: 0
HBD: 3 FractionCSP3: 1.0
AlogP: -0.29 Num_rotatable_bonds: 4
MolWt: 155.09 Num_heavy_atoms: 9
TPSA: 81.78 NumAromaticRings: 0
AD49513
Formula: C14H23O10N

Smiles:
COC1(C(=O)O)CC(O)C(N=C(C)O)C(C(O)C(O)COC(C)=O)O1
HBA: 11 RingCount: 1
HBD: 5 FractionCSP3: 0.79
AlogP: -1.81 Num_rotatable_bonds: 7
MolWt: 365.34 Num_heavy_atoms: 25
TPSA: 175.34 NumAromaticRings: 0

Sugarmoiety
SD06036

CC(O)=NC1C(OC2C(O)C(O)OC(OC3C(O)C(CO)OC(OC4C(OC5C(O)OC(OC6C(O)C(O)OC(OC7C(O)C(CO)OC(O)C7N=C(C)O)C6O)C(N=C(C)O)C5O)OC(O)C(O)C4O)C3N=C(C)O)C2O)OC(O)C(OC2OC(O)C(O)C(O)C2O)C1O