(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 20055084
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| Compound Synonyms | SCHEMBL316479 |
|---|---|
| Topological Polar Surface Area | 260.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Description | Mesocyanin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Mesocyanin can be found in sour cherry, which makes mesocyanin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Nih Violation | True |
| Class | Organooxygen compounds |
| Superclass | Organic oxygen compounds |
| Is Pains | True |
| Subclass | Ethers |
| Molecular Formula | C27H31ClO16 |
| Inchi Key | SGNFWBVNFUISGD-XACLPQKHSA-N |
| Rotatable Bond Count | 7.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, chloride |
| Kingdom | Organic compounds |
| Exact Mass | 646.13 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 646.13 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 647.0 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C27H30O16.ClH/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9, /h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33), 1H/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27+, /m1./s1 |
| Smiles | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O.[Cl-] |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkyl aryl ethers |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Cerasus (Plant) Rel Props:Source_db:fooddb_chem_all