Glycoside
GD127131
Name:
delphinidin 3-(6-malonylglucoside)-7,3'-di-(6-sinapoylglucoside)Formula:
C58H65O33Smiles:
COc1cc(C=CC(=O)OCC2OC(Oc3cc([OH2+])c4c(c3)OC(c3cc(O)c(O)c(OC5OC(COC(=O)C=Cc6cc(OC)c(O)c(OC)c6)C(O)C(O)C5O)c3)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C4)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COC(=O)CC(=O)O.OC1=Cc2c([OH2+])cc(O)cc2OC1c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.41 |
| AlogP: | -1.82 | Num_rotatable_bonds: | 23 |
| MolWt: | 1290.13 | Num_heavy_atoms: | 91 |
| TPSA: | 503.62 | NumAromaticRings: | 4 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
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 |
AD51467
Formula: C15H13O7
Smiles:
OC1=Cc2c([OH2+])cc(O)cc2OC1c1cc(O)c(O)c(O)c1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.98 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 133.28 | NumAromaticRings: | 2 |
