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Petunidin

PubChem CID: 73386

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Compound Synonyms Petunidin chloride, 1429-30-7, Petunidin, Petunidol, Petunidin (chloride), Petunidol chloride, UNII-WRK4Q8K2D8, NSC11907, EINECS 215-849-4, NSC 11907, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride, 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chloride, PETUNIDIN [MI], NSC-11907, WRK4Q8K2D8, CHEBI:75035, Flavylium, 3,3',4',5,7-pentahydroxy-5'-methoxy-, chloride, 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol, chloride, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium chloride, 1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, chloride, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyryliumchloride, Petunidin (6CI), 3,3',4',5,7-pentahydroxy-5'-methoxyflavylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium, MFCD00017580, SCHEMBL21649, Petunidin (chloride) (Standard), AKOS030573511, FP76179, HY-126410R, 1ST40122, DA-56711, MS-25476, HY-126410, CS-0103615, NS00043984, C08727, G12073, A807987, Q3137150, Flavylium,3',4',5,7-pentahydroxy-5'-methoxy-, chloride, 2-(3,4-dihydroxy-5-methoxy-phenyl)chromenylium-3,5,7-triol, Flavylium, 3,3',4',5,7-pentahydroxy-5'-methoxy-, chloride (8CI), 1-Benzopyrylium,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, chloride, 2-(3,4-dihydroxy-5-methoxyphenyl)-1-benzopyrylium-3,5,7-triol chloride, 2-[3-methoxy-4,5-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol chloride
Prediction Swissadme 0.0
Topological Polar Surface Area 111.0
Hydrogen Bond Donor Count 5.0
Inchi Key QULMBDNPZCFSPR-UHFFFAOYSA-N
Fcsp3 0.0625
Rotatable Bond Count 2.0
Heavy Atom Count 24.0
Compound Name Petunidin
Prediction Hob Swissadme 0.0
Exact Mass 352.035
Formal Charge 0.0
Monoisotopic Mass 352.035
Isotope Atom Count 0.0
Molecular Complexity 406.0
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 352.72
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 2.0
Defined Atom Stereocenter Count 0.0
Iupac Name 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol, chloride
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Prediction Hob 1.0
Esol -2.873334533333333
Inchi InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16, /h2-6H,1H3,(H4-,17,18,19,20,21), 1H
Smiles COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O.[Cl-]
Defined Bond Stereocenter Count 0.0
Molecular Formula C16H13ClO7

  • 1. Outgoing r'ship FOUND_IN to/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Syzygium Cumini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Vigna Unguiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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