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(2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 157009852

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Compound Synonyms Cyanidin 3,5-diglucoside
Prediction Swissadme 0.0
Topological Polar Surface Area 260.0
Hydrogen Bond Donor Count 11.0
Inchi Key RDFLLVCQYHQOBU-QZTFBGFRSA-O
Fcsp3 0.4444444444444444
Rotatable Bond Count 7.0
Synonyms Cyanenin, Cyanidin 3,5-diglucoside, Cyanin, Shisonin A
Heavy Atom Count 43.0
Compound Name (2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Description Cyanidin 3,5-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3,5-diglucoside can be found in a number of food items such as white cabbage, redcurrant, pineapple, and red raspberry, which makes cyanidin 3,5-diglucoside a potential biomarker for the consumption of these food products.
Prediction Hob Swissadme 0.0
Exact Mass 611.161
Formal Charge 1.0
Monoisotopic Mass 611.161
Isotope Atom Count 0.0
Molecular Complexity 899.0
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 611.5
Database Name cmaup_ingredients;fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,3R,4S,5S)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -1.170528637209305
Inchi InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17?,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Smiles C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H](C(O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Defined Bond Stereocenter Count 0.0
Molecular Formula C27H31O16+

  • 1. Outgoing r'ship FOUND_IN to/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Hibiscus Sabdariffa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Lathyrus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ribes Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Ribes Rubrum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Rubus Idaeus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:fooddb_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all
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