Glycoside
GD135267
Name:
malvidin 3-o-(6-o-(4-o-feruloyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)-5-beta-glucopyranosideFormula:
C45H55O24Smiles:
COc1cc(C=CC(=O)OC2C(C)OC(OCC3OC(OC4=Cc5c(cc(O)cc5OC5OC(C[OH2+])C(O)C(O)C5O)OC4c4cc(OC)c(O)c(OC)c4)C(O)C(O)C3O)C(O)C2O)ccc1OAglycone:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(C[OH2+])C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.49 |
| AlogP: | -1.85 | Num_rotatable_bonds: | 15 |
| MolWt: | 979.91 | Num_heavy_atoms: | 69 |
| TPSA: | 364.03 | NumAromaticRings: | 3 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD45815
Formula: C17H16O7
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.18 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 3 |
| MolWt: | 332.31 | Num_heavy_atoms: | 24 |
| TPSA: | 108.61 | NumAromaticRings: | 2 |
