CID 13917529
PubChem CID: 13917529
Connections displayed (default: 10).
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| Compound Synonyms | Helichrysoside, 56343-26-1, CHEBI:185201, (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | NBAZENYUDPJQIH-FPYGCLRLSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | Helichrysoside |
| Heavy Atom Count | 44.0 |
| Compound Name | CID 13917529 |
| Description | (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is a member of the class of compounds known as flavonoid 3-o-p-coumaroyl glycosides. Flavonoid 3-o-p-coumaroyl glycosides are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate can be found in european chestnut and saffron, which makes (6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate a potential biomarker for the consumption of these food products. |
| Exact Mass | 610.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.132 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 610.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H26O14 |
- 1. Outgoing r'ship
FOUND_INto/from Castanea Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all