Glycoside
GD115413
Name:
11-[(15-carboxy-8,11-dihydroxypentadeca-4,9-dien-7-yl)oxy]-8-{[6-(2,3-dihydroxypropoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-12-hydroxyicosa-5,9,14,17-tetraenoic acidFormula:
C45H74O16Smiles:
CCC=CCC=CCC(O)C(C=CC(CC=CCCCC(=O)O)OCC1OC(OCC(O)CO)C(O)C(O)C1O)OC(CC=CCCC)C(O)C=CC(O)CCCCC(=O)OAglycone:
CCC=CCC=CCC(O)C(C=CC(CC=CCCCC(=O)O)OC)OC(CC=CCCC)C(O)C=CC(O)CCCCC(=O)O.OCC(O)COSugarmoiety:
OCC(O)COC(O)C(O)OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 1 |
| HBD: | 10 | FractionCSP3: | 0.69 |
| AlogP: | 3.39 | Num_rotatable_bonds: | 35 |
| MolWt: | 871.07 | Num_heavy_atoms: | 61 |
| TPSA: | 273.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD00405
Formula: C3H8O3
Smiles:
OCC(O)CO| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -1.67 | Num_rotatable_bonds: | 2 |
| MolWt: | 92.09 | Num_heavy_atoms: | 6 |
| TPSA: | 60.69 | NumAromaticRings: | 0 |
AD45648
Formula: C37H60O9
Smiles:
CCC=CCC=CCC(O)C(C=CC(CC=CCCCC(=O)O)OC)OC(CC=CCCC)C(O)C=CC(O)CCCCC(=O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.62 |
| AlogP: | 6.85 | Num_rotatable_bonds: | 29 |
| MolWt: | 648.88 | Num_heavy_atoms: | 46 |
| TPSA: | 153.75 | NumAromaticRings: | 0 |
