Glycoside
GD118074
Name:
delphinidin 3-(6-p-coumaroylglucoside)-5-[6-(malonyl)-4-(rhamnosyl)glucoside)]Formula:
C45H51O26Smiles:
CC1OC(OC2C(COC(=O)CC(=O)O)OC(Oc3cc(O)cc4c3C=C(OC3OC(COC(=O)C=Cc5ccc([OH2+])cc5)C(O)C(O)C3O)C(c3cc(O)c(O)c(O)c3)O4)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc([OH2+])cc1.COC(=O)CC(=O)O.OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 7 |
| HBD: | 15 | FractionCSP3: | 0.44 |
| AlogP: | -2.44 | Num_rotatable_bonds: | 15 |
| MolWt: | 1007.88 | Num_heavy_atoms: | 71 |
| TPSA: | 420.17 | NumAromaticRings: | 3 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD45104
Formula: C15H12O7
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 1 |
| MolWt: | 304.25 | Num_heavy_atoms: | 22 |
| TPSA: | 130.61 | NumAromaticRings: | 2 |
AD45655
Formula: C10H11O3
Smiles:
COC(=O)C=Cc1ccc([OH2+])cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 2 |
| MolWt: | 179.19 | Num_heavy_atoms: | 13 |
| TPSA: | 49.2 | NumAromaticRings: | 1 |
