Malvidin-3, 5-di-O-glucoside chloride
PubChem CID: 9939859
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| Compound Synonyms | Malvidin-3, 5-di-O-glucoside chloride |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C29H35O17+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | CILLXFBAACIQNS-PNMVHHBMSA-O |
| Fcsp3 | 0.4827586206896552 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Malvidin-3, 5-di-O-glucoside chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 655.187 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 655.187 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 655.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4763997043478283 |
| Inchi | InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19+,21-,22+,23+,24-,25-,26+,28-,29+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients