Glycoside
GD009423
Name:
{[31-(6-{6-[6-(1,2-dihydroxyheptadeca-3,14,16-trien-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4,5-trihydroxyoxan-2-yl)-1,2,10,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-6-yl]oxy}sulfonic acidFormula:
C68H124O27SSmiles:
C=CC=CCCCCCCCCCC=CC(O)C(O)C1OC(C(O)C(O)C(=C)CCC(O)C2OC(CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(C=CCC(O)CO)OS(=O)(=O)O)C(O)C(O)C2O)CC(O)C1OAglycone:
C=CC=CCCCCCCCCCC=CC(O)C(O)C1OC(C(O)C(O)C(=C)CCCO)CC(O)C1O.CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(C=CCC(O)CO)OS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 2 |
| HBD: | 22 | FractionCSP3: | 0.85 |
| AlogP: | 0.38 | Num_rotatable_bonds: | 53 |
| MolWt: | 1405.78 | Num_heavy_atoms: | 96 |
| TPSA: | 506.89 | NumAromaticRings: | 0 |
Unique Aglycone
AD07390
Formula: C29H50O8
Smiles:
C=CC=CCCCCCCCCCC=CC(O)C(O)C1OC(C(O)C(O)C(=C)CCCO)CC(O)C1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.72 |
| AlogP: | 2.45 | Num_rotatable_bonds: | 20 |
| MolWt: | 526.71 | Num_heavy_atoms: | 37 |
| TPSA: | 150.84 | NumAromaticRings: | 0 |
AD07391
Formula: C34H68O15S
Smiles:
CC(O)C(O)C(C)CCCC(O)C(O)C(O)C(C)CCC(O)C(O)C(C)CC(O)CCCC(O)CCCC(C=CCC(O)CO)OS(=O)(=O)O| HBA: | 15 | RingCount: | 0 |
| HBD: | 12 | FractionCSP3: | 0.94 |
| AlogP: | 0.33 | Num_rotatable_bonds: | 30 |
| MolWt: | 748.97 | Num_heavy_atoms: | 50 |
| TPSA: | 286.13 | NumAromaticRings: | 0 |
