Glycoside
GD114216
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-trienoic acidFormula:
C45H76O16Smiles:
CCCC=CCC(OC(C=CC(CC=CCCCC(=O)O)OCC1OC(OCC(O)CO)C(O)C(O)C1O)C(O)CC=CCCCCC)C(O)C=CC(O)CCCCC(=O)OAglycone:
CCCC=CCC(OC(C=CC(CC=CCCCC(=O)O)OC)C(O)CC=CCCCCC)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: | 0.73 |
| AlogP: | 3.62 | Num_rotatable_bonds: | 36 |
| MolWt: | 873.09 | 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 |
AD44907
Formula: C37H62O9
Smiles:
CCCC=CCC(OC(C=CC(CC=CCCCC(=O)O)OC)C(O)CC=CCCCCC)C(O)C=CC(O)CCCCC(=O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.68 |
| AlogP: | 7.07 | Num_rotatable_bonds: | 30 |
| MolWt: | 650.89 | Num_heavy_atoms: | 46 |
| TPSA: | 153.75 | NumAromaticRings: | 0 |
