Peonidin 3-rutinoside
PubChem CID: 90470732
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| Compound Synonyms | Peonidin 3-rutinoside, Peonidin 3-O-rutinoside, DTXSID201341469 |
|---|---|
| Topological Polar Surface Area | 229.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Description | Peonidin 3-rutinoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Peonidin 3-rutinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-rutinoside can be found in a number of food items such as european plum, blackcurrant, lima bean, and french plantain, which makes peonidin 3-rutinoside a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Molecular Formula | C28H33O15+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONQVTPMFYSRRLL-HUJUZFAXSA-O |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.972 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.345 |
| Synonyms | Peonidin 3-O-rutinoside, Peonidin 3-rutinoside |
| Compound Name | Peonidin 3-rutinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 609.182 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 609.182 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 609.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.460702237209306 |
| Inchi | InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Caulerpa Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Shawurense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Fagraea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Garcinia Xipshuanbannaensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Gutierrezia Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helichrysum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Iryanthera Paraensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lathyrus Nissolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Magnolia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Musa Acuminata (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Peltogyne Porphyrocardia (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Phaseolus Lunatus (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Pinus Brutia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Ratibida Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:fooddb_chem_all - 23. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all