Glycoside
GD114398
Name:
1-{3-[(6-{[(3-carboxy-3-hydroxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl}-3,4-dihydroxycyclohexylFormula:
C31H36O20Smiles:
O=C(CC(O)C(=O)O)OCC1OC(OC2=C(c3ccc(O)c(O)c3)[OH+][C]3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C(O)C(O)C1OAglycone:
COC(=O)CC(O)C(=O)O.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 13 | FractionCSP3: | 0.45 |
| AlogP: | -3.31 | Num_rotatable_bonds: | 11 |
| MolWt: | 728.61 | Num_heavy_atoms: | 51 |
| TPSA: | 335.85 | NumAromaticRings: | 1 |
Unique Aglycone
AD44986
Formula: C15H13O6
Smiles:
OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
AD45034
Formula: C5H8O5
Smiles:
COC(=O)CC(O)C(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -1.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 148.11 | Num_heavy_atoms: | 10 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
