Glycoside
...
GD023690

Name:
MURUCOIDIN IX

Formula:
C55H94O24

Smiles:
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@H](O[C@@H](C)[C@H]2O[C@@H]2O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](OC(=O)C(C)C)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)[C@H](C)CC)O[C@H]2[C@@H](O[C@@H](C)[C@@H](O)[C@H]2O)O1

Aglycone:
CC(C)C(=O)O.CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O

Sugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 6
HBD: 8 FractionCSP3: 0.95
AlogP: 2.07 Num_rotatable_bonds: 15
MolWt: 1139.33 Num_heavy_atoms: 79
TPSA: 333.04 NumAromaticRings: 0

Unique Aglycone
AD00350
Formula: C4H8O2

Smiles:
CC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.73 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD00363
Formula: C5H10O2

Smiles:
CCC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD01626
Formula: C28H50O10

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O
HBA: 10 RingCount: 3
HBD: 4 FractionCSP3: 0.96
AlogP: 2.71 Num_rotatable_bonds: 4
MolWt: 546.7 Num_heavy_atoms: 38
TPSA: 144.14 NumAromaticRings: 0

Sugarmoiety
SD00140

CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O