Glycoside
GD033702
Name:
{[31-(6-{6-[6-(1,2-dihydroxyoctadeca-3,15,17-trien-1-yl)-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl}-3,4,5-trihydroxyoxan-2-yl)-1,2,6,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-10-yl]oxy}sulfonic acidFormula:
C69H126O27SSmiles:
C=CC=CCCCCCCCCCCC=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(CCCC(O)C=CCC(O)CO)OS(=O)(=O)O)C(O)C(O)C2O)CC(O)C1OAglycone:
C=CC=CCCCCCCCCCCC=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(CCCC(O)C=CCC(O)CO)OS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 2 |
| HBD: | 22 | FractionCSP3: | 0.86 |
| AlogP: | 0.77 | Num_rotatable_bonds: | 54 |
| MolWt: | 1419.81 | Num_heavy_atoms: | 97 |
| TPSA: | 506.89 | NumAromaticRings: | 0 |
Unique Aglycone
AD19007
Formula: C30H52O8
Smiles:
C=CC=CCCCCCCCCCCC=CC(O)C(O)C1OC(C(O)C(O)C(=C)CCCO)CC(O)C1O| HBA: | 8 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.73 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 21 |
| MolWt: | 540.74 | Num_heavy_atoms: | 38 |
| TPSA: | 150.84 | NumAromaticRings: | 0 |
AD21493
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(CCCC(O)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 |
