Cyanidin 3-(6''-acetylglucoside)
PubChem CID: 15714477
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| Compound Synonyms | Cyanidin 3-(6''-acetylglucoside), cyanidin 3-O-(6-O-acetyl-beta-D-glucoside), CHEBI:131449, [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 6-O-acetyl-beta-D-glucopyranoside, ((2R,3S,4S,5R,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl acetate, DTXSID701341490, cyanidin 3-O-(6''-acetylglucoside), Cyanidin 3-O-(6''-acetyl-glucoside), Q27105141 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Description | Cyanidin 3-(6''-acetylglucoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyanidin 3-(6''-acetylglucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(6''-acetylglucoside) can be found in a number of food items such as highbush blueberry, chives, summer grape, and grape wine, which makes cyanidin 3-(6''-acetylglucoside) a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C23H23O12+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBXXDBKJLPLXPR-ZFVIQDPVSA-O |
| Fcsp3 | 0.3043478260869565 |
| Rotatable Bond Count | 6.0 |
| Synonyms | Cyanidin 3-O-(6''-acetyl-glucoside) |
| Compound Name | Cyanidin 3-(6''-acetylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.119 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 491.119 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 491.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7014207142857154 |
| Inchi | InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19-,20+,21-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all