Cyanidin 3-rutinoside (chloride)
PubChem CID: 14034150
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| Compound Synonyms | Cyanidin 3-rutinoside (chloride), Cyanidin 3-O-rutinoside (chloride), Sambucin (chloride), DB-044635 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol, chloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C27H31ClO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADZHXBNWNZIHIX-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.982 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.103 |
| Compound Name | Cyanidin 3-rutinoside (chloride), Cyanidin 3-O-rutinoside (chloride), Sambucin (chloride) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.135 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.135 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 631.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9619434372093056 |
| Inchi | InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10, /h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31), 1H |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O.[Cl-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients