Glycoside
GD136542
Name:
16-({6-[(acetyloxy)methyl]-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-{[(3-hydroxyhexanoyl)oxy]methyl}oxan-2-yl)oxy]oxan-2-yl}oxy)-2,15-dihydroxyhexadecanoic acidFormula:
C36H64O18Smiles:
CCCC(O)CC(=O)OCC1OC(OC2C(COC(C)=O)OC(OCC(O)CCCCCCCCCCCCC(O)C(=O)O)C(O)C2O)C(O)C(O)C1OAglycone:
CCCC(O)CC(=O)OC.COC(C)=O.O=C(O)C(O)CCCCCCCCCCCCC(O)COSugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 2 |
| HBD: | 9 | FractionCSP3: | 0.92 |
| AlogP: | -0.21 | Num_rotatable_bonds: | 27 |
| MolWt: | 784.89 | Num_heavy_atoms: | 54 |
| 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 |
AD55198
Formula: C7H14O3
Smiles:
CCCC(O)CC(=O)OC| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.86 |
| AlogP: | 0.71 | Num_rotatable_bonds: | 4 |
| MolWt: | 146.19 | Num_heavy_atoms: | 10 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD55199
Formula: C16H32O5
Smiles:
O=C(O)C(O)CCCCCCCCCCCCC(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 |
