Cyanidin 3-galactoside p-coumaric acid ester
PubChem CID: 16066719
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| Compound Synonyms | Cyanidin 3-galactoside p-coumaric acid ester |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Description | Cyanidin 3-galactoside p-coumaric acid ester is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-galactoside p-coumaric acid ester can be found in corn, which makes cyanidin 3-galactoside p-coumaric acid ester a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | True |
| Class | Flavonoids |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C30H27O13+ |
| Inchi Key | QAOBEOXFSUJDJL-OROGXDDESA-O |
| Rotatable Bond Count | 8.0 |
| Synonyms | Cyanidin 3-galactoside p-coumarate ester |
| Compound Name | Cyanidin 3-galactoside p-coumaric acid ester |
| Kingdom | Organic compounds |
| Exact Mass | 595.145 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 595.145 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 595.5 |
| 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/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12,24,26-28,30,37-39H,13H2,(H4-,31,32,33,34,35,36)/p+1/t24-,26+,27+,28-,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Anthocyanidin 3-O-6-p-coumaroyl glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all