Delphinidin 3-(acetylglucoside)
PubChem CID: 15385440
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| Compound Synonyms | Delphinidin 3-(acetylglucoside), Delphinidin 3-(acetyl-glucoside), Delphinidin 3-(6''-acetyl-glucoside), delphinidin 3-O-(6-O-acetyl-beta-D-glucoside), 66594-00-1, Delphinidin 3-(6''-acetylglucoside), [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate, CHEBI:75678, DTXSID301341486, Delphinidin 3-O-(6''-acetyl-glucoside), Q27145473, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl 6-O-acetyl-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Description | Isolated from grapes. Delphinidin 3-(acetylglucoside) is found in many foods, some of which are summer grape, common grape, fruits, and highbush blueberry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | True |
| Molecular Formula | C23H23O13+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPXIWIXIRHZIMM-OXUVVOBNSA-O |
| Fcsp3 | 0.3043478260869565 |
| Rotatable Bond Count | 6.0 |
| Synonyms | Delphinidin 3-(6''-acetyl-glucoside), Delphinidin 3-(6''-acetylglucoside), Delphinidin 3-(acetyl-glucoside), Delphinidin 3-(acetylglucoside) |
| Compound Name | Delphinidin 3-(acetylglucoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.114 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 507.114 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 507.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5707176888888896 |
| Inchi | InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,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)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all