Delphinidin, 3-fructoside
PubChem CID: 54605857
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| Compound Synonyms | Delphinidin, 3-fructoside, NSC70531, NSC-70531 |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[3-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]benzene-1,2,3-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C21H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKXSXDWVSXACJE-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.654 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.542 |
| Compound Name | Delphinidin, 3-fructoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5403912545454552 |
| Inchi | InChI=1S/C21H30O12/c22-6-16-18(29)20(30)21(7-23,33-16)32-15-5-10-11(25)3-9(24)4-14(10)31-19(15)8-1-12(26)17(28)13(27)2-8/h1-2,9-11,14-16,18-20,22-30H,3-7H2 |
| Smiles | C1C(CC2C(C1O)CC(C(O2)C3=CC(=C(C(=C3)O)O)O)OC4(C(C(C(O4)CO)O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients