Peonidin 3-galactoside
PubChem CID: 91810512
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| Compound Synonyms | 28148-89-2, Peonidin-3-o-galactoside chloride, PEONIDIN 3-GALACTOSIDE, Peonidin galactoside, Peonidin-3-o-galactoside, Peonidin-3-O-galactoside (chloride), Peonidin 3-O-b-galactopyranoside chloride, (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, 595285F29O, Peonidin 3-O-galactoside, Galactopeonidin, UNII-595285F29O, Peonidin 3-o-beta-D-galactopyranoside, Peonidin-3-Galactoside chloride, CHEBI:176355, AKOS030573635, MP71623, Peonidin3-O-b-galactopyranosidechloride, 1-Benzopyrylium, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, chloride (1:1), 3-(beta-D-Galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-benzopyrylium chloride, DA-76718, MS-29264, Peonidin 3-O-beta-D-galactoside chloride, PEONIDIN 3-O-.BETA.-D-GALACTOSIDE, 1ST161759, HY-126411, CS-0103619, G13204, PEONIDIN 3-O-.BETA.-D-GALACTOPYRANOSIDE, Q27261654, 1-BENZOPYRYLIUM, 3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-, CHLORIDE (1:1) |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C22H23ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDTNZDSOEFSAIZ-HVOKISQTSA-N |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Peonidin 3-galactoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.093 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.093 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 498.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.522816894117647 |
| Inchi | InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22, /h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26), 1H/t17-,18+,19+,20-,22-, /m1./s1 |
| Smiles | COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients