(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 12314169
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| Compound Synonyms | 2-(3,5-DIHYDROXYPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, Phloroglucinol 1-O-beta-D-glucopyranoside, Phloroglucinol 1-O-beta-D-glucoside, (2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CID 476785 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 20.0 |
| Description | Isolated from thyme (Thymus vulgaris) and from citrus fruit. Proposed marker for adulteration of orange juice with peel. Phlorin is found in many foods, some of which are pummelo, grapefruit, citrus, and sweet orange. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -1.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C12H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXTPOHDTGNYFSB-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Phlorin |
| Compound Name | (2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 288.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -0.8951623999999998 |
| Inchi | InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2 |
| Smiles | C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenolic glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all