Cyanidin 3-glucoside chloride
PubChem CID: 197081
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| Compound Synonyms | 7084-24-4, Kuromanine, Kuromanin chloride, Chrysontemin, Cyanidol 3-glucoside, Glucocyanidin, Cyanidine 3-glucoside, Asterin, Cyanidin 3-monoglucoside, Cyanidin-3-glucoside chloride, Cyanidin 3-O-glucoside, Chrysanthemin, cyanidin-3-o-glucoside chloride, Cyanidin 3 glucoside, Kuromanin (chloride), CYANIDIN 3-GLUCOSIDE CHLORIDE, EINECS 230-384-7, UNII-8X15R84UEM, Cyanidin 3-glucoside, 8X15R84UEM, CYANIDIN CHLORIDE 3-GLUCOSIDE, CYANIDIN-3-GLUCOSIDE-CHLORIDE, cyanidin-3-O-glucoside, 47705-70-4, 1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-, chloride, 1-Benzopyrylium, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-, chloride, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride, cyanidin-3-glucoside, 2-(3,4-Dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium chloride, CYANIDIN-3-O-GLUCOSIDE CHLORIDE (USP-RS), CYANIDIN-3-O-GLUCOSIDE CHLORIDE [USP-RS], (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, MFCD27665410, Glucocyanidin chloride, SCHEMBL158216, HY-N0640R, Kuromanin (chloride) (Standard), DTXSID401028798, HY-N0640, Cyanidin 3-O-glucopyranoside chloride, cyanidin-3-O-beta-d-galactopyranoside, AKOS022185309, CS-5203, MC09473, AC-33936, AS-56225, 1ST000906, CYANIDIN CHLORIDE 3-GLUCOSIDE [MI], Cyanidin-3-glucoside chloride, Chrysanthemin, NS00080449, CYANIDIN 3-GLUCOSIDE CHLORIDE [WHO-DD], EN300-26217066, Q5114535, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-chromeniumyl beta-D-glucopyranoside chloride, 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-, CHLORIDE (1:1), 1-BENZOPYRYLIUM, 2-(3,4-DIHYDROXYPHENYL)-3-(beta-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-, CHLORIDE (1:1), 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium chloride, 230-384-7 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C21H21ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTMNONATNXDQJF-UBNZBFALSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.187 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.359 |
| Compound Name | Cyanidin 3-glucoside chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.077 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.077 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3045020787878787 |
| Inchi | InChI=1S/C21H20O11.ClH/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8, /h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26), 1H/t16-,17-,18+,19-,21-, /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)CO)O)O)O)O)O)O)O.[Cl-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all