Delphinidin 3-glucoside chloride
PubChem CID: 165558
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| Compound Synonyms | Myrtillin, 6906-38-3, Mirtillin, DELPHINIDIN-3-GLUCOSIDE, DELPHINIDIN 3-GLUCOSIDE CHLORIDE, Delphinidin 3-monoglucoside, Delphinidol 3-glucoside, Delphinidine 3-monoglucoside, Delphinidin-3-glucoside chloride, Delphinin, Delphinidin 3-O-glucoside chloride, UNII-474A9U89JS, 474A9U89JS, Delphinidin-3-O-glucoside chloride, Myrtillin chloride, (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride, Delphinidin 3-O-beta-D-glucopyranoside, Delphinidin 3-glucoside (chloride), delphinidin 3-O-beta-glucoside, Flavylium, 3-(beta-D-glucopyranosyloxy)-3',4',5,5',7-pentahydroxy-, chloride, 1-Benzopyrylium, 5,7-dihydroxy-3-(beta-D-glucopyranosyloxy)-2-(3,4,5-trihydroxyphenyl)-, chloride, DELPHINIDIN 3-BETA-D-GLUCOSIDE, Delphinidin 3-monoglucoside (chloride), MFCD01762899, Delphinidin-3-O-glucoside, Delphinidin 3-D-Glucoside, SCHEMBL675415, CHEBI:189576, Delphinidin 3- beta -D-Glucoside, DTXSID901028800, AKOS030573521, MD44895, DA-72650, Delphinidin 3-O-beta-D-glucoside chloride, 1ST157006, HY-108052, CS-0027237, Delphinidin-3-glucoside chloride , HPLC Grade, Q945655, DELPHINIDIN 3-O-GLUCOSIDE CHLORIDE [WHO-DD], Delphinidin 3-O-beta-D-glucoside chloride, analytical standard, 3,3',4',5,5',7-Hexahydroxyflavylium chloride, mono-beta-D-glucopyranoside, Delphinidin glucoside (chloride), Delphinidin-3-O--D-glucoside (chloride), 1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-, CHLORIDE (1:1), 1-BENZOPYRYLIUM, 3-(beta-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-, CHLORIDE (1:1), 5,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenylium chloride, 5,7-Dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4,5-trihydroxyphenyl)chromenyliumchloride, 5,7-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2-(3,4,5-trihydroxyphenyl)chromenylium chloride |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccO)ccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-] |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H21ClO12 |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJWIIMLSNZOCBP-BTTVDUMLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.955 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.086 |
| Synonyms | delphinidin 3-glucoside, delphinidin-3-glucoside, mirtillin, myrtillin |
| Esol Class | Soluble |
| Functional Groups | CO, [Cl-], cO, cO[C@@H](C)OC, c[o+]c |
| Compound Name | Delphinidin 3-glucoside chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.072 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 500.8 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.1726432941176475 |
| Inchi | InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7, /h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27), 1H/t15-,17-,18+,19-,21-, /m1./s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)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.[Cl-] |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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