Glycoside
GD130175
Name:
16-({6-[(acetyloxy)methyl]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3-hydroxyoctanoyl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl}oxy)-3,15-dihydroxyhexadecanoic acidFormula:
C38H68O18Smiles:
CCCCCC(O)CC(=O)OC1C(OC2C(COC(C)=O)OC(OCC(O)CCCCCCCCCCCC(O)CC(=O)O)C(O)C2O)OC(CO)C(O)C1OAglycone:
CCCCCC(O)CC(=O)O.COC(C)=O.O=C(O)CC(O)CCCCCCCCCCCC(O)COSugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 2 |
| HBD: | 9 | FractionCSP3: | 0.92 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 29 |
| MolWt: | 812.94 | Num_heavy_atoms: | 56 |
| TPSA: | 288.66 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45074
Formula: C8H16O3
Smiles:
CCCCCC(O)CC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.88 |
| AlogP: | 1.4 | Num_rotatable_bonds: | 6 |
| MolWt: | 160.21 | Num_heavy_atoms: | 11 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD45075
Formula: C16H32O5
Smiles:
O=C(O)CC(O)CCCCCCCCCCCC(O)CO| HBA: | 5 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.94 |
| AlogP: | 2.47 | Num_rotatable_bonds: | 15 |
| MolWt: | 304.43 | Num_heavy_atoms: | 21 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
