Glycoside
GD122568
Name:
2-{[3-(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acidFormula:
C23H27O15N3SSmiles:
NC(CCC(O)=NC(CSc1c(C=CC(=O)OC(C(=O)O)C(O)C(=O)O)ccc(O)c1O)C(O)=NCC(=O)O)C(=O)OAglycone:
NC(CCC(O)=NC(CSc1c(C=CC=O)ccc(O)c1O)C(O)=NCC(=O)O)C(=O)OSugarmoiety:
O=C(O)C(O)C(OO)C(=O)OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 1 |
| HBD: | 11 | FractionCSP3: | 0.35 |
| AlogP: | -0.8 | Num_rotatable_bonds: | 17 |
| MolWt: | 617.54 | Num_heavy_atoms: | 42 |
| TPSA: | 327.39 | NumAromaticRings: | 1 |
Unique Aglycone
AD49402
Formula: C19H23O9N3S
Smiles:
NC(CCC(O)=NC(CSc1c(C=CC=O)ccc(O)c1O)C(O)=NCC(=O)O)C(=O)O| HBA: | 12 | RingCount: | 1 |
| HBD: | 8 | FractionCSP3: | 0.32 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 13 |
| MolWt: | 469.47 | Num_heavy_atoms: | 32 |
| TPSA: | 223.33 | NumAromaticRings: | 1 |
