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Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)

PubChem CID: 443915

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Compound Synonyms 171828-62-9, Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside), Cyanidin-3-(6'-malonylglucoside), Cyanidin 3-O-(6'-O-malonylglucoside), Cyanidin 3-(6'-malonylglucoside), 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside, CHEBI:31442, DTXSID80332139, Cyanidin 3-(6''-malonyl)glucoside, AKOS040763594, Q27114312, 1-BENZOPYRYLIUM,3-[[6-O-(2-CARBOXYACETYL)-B-D-GLUCOPYRANOSYL]OXY]-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-
Topological Polar Surface Area 225.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 826.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob 0.0
Molecular Formula C24H23O14+
Prediction Swissadme 0.0
Inchi Key ROQLTZUOXIQBDO-JZWLZXDTSA-O
Fcsp3 0.2916666666666667
Logs -3.59
Rotatable Bond Count 8.0
Logd 0.156
Compound Name Cyanidin 3-O-(6-O-malonyl-beta-D-glucoside)
Prediction Hob Swissadme 0.0
Exact Mass 535.109
Formal Charge 1.0
Monoisotopic Mass 535.109
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 535.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -1.6265697473684229
Inchi InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30)/p+1/t17-,20-,21+,22-,24-/m1/s1
Smiles C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aria Rostellata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Echium Pininana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Panzerina Lanata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Rubus Adenotrichos (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients
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