5,7-Dihydroxy-3-[[3-O-[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium
PubChem CID: 131750957
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| Compound Synonyms | Delphinidin 3-(3''-p-coumaroylglucoside), 5,7-Dihydroxy-3-((3-O-(3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)oxy)-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium, 5,7-Dihydroxy-3-[[3-O-[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium, CHEBI:168917, 717816-13-2, Delphinidin 3-(3-coumaroylglucoside), [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from Vigna species [CCD]. Delphinidin 3-(3''-p-coumaroylglucoside) is found in mung bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C30H27O14+ |
| Inchi Key | NZVJDUGETACNKD-XMIMKILASA-O |
| Rotatable Bond Count | 8.0 |
| Synonyms | Delphinidin 3-(3-coumaroylglucoside) |
| Compound Name | 5,7-Dihydroxy-3-[[3-O-[3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium |
| Kingdom | Organic compounds |
| Exact Mass | 611.14 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 611.14 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 611.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C30H26O14/c31-12-23-26(39)29(44-24(37)6-3-13-1-4-15(32)5-2-13)27(40)30(43-23)42-22-11-17-18(34)9-16(33)10-21(17)41-28(22)14-7-19(35)25(38)20(36)8-14/h1-11,23,26-27,29-31,39-40H,12H2,(H5-,32,33,34,35,36,37,38)/p+1/t23-,26-,27-,29+,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Anthocyanidin-3-O-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:fooddb_chem_all