[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 157010107
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | VTHLSAOVZTYBRV-ZZXKWVIFSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | 3,4-Dihydroxybenzyl alcohol, 8CI, 1'-O-(3,4-Dihydroxy-E-cinnamoyl), 4-O-b-D-glucopyranoside, Caffeoylcalleryanin |
| Heavy Atom Count | 33.0 |
| Compound Name | [3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Description | Caffeoylcalleryanin is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Caffeoylcalleryanin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Caffeoylcalleryanin can be found in pear, which makes caffeoylcalleryanin a potential biomarker for the consumption of this food product. |
| Exact Mass | 464.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.132 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 464.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C22H24O11/c23-9-17-19(28)20(29)21(30)22(33-17)32-16-5-2-12(8-15(16)26)10-31-18(27)6-3-11-1-4-13(24)14(25)7-11/h1-8,17,19-26,28-30H,9-10H2/b6-3+ |
| Smiles | C1=CC(=C(C=C1COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| Xlogp | 0.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C22H24O11 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:fooddb_chem_all