7-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID: 320361
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| Compound Synonyms | 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, SCHEMBL20777444, DTXSID40871579, BCP32280, NSC267696, Umbelliferone, .beta.-D-glucopyranoside, 2-Oxo-2H-1-benzopyran-7-yl hexopyranoside, Coumarin, 7-(.beta.-D-glucopyranosyloxy)- |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Description | Skimmin is a member of the class of compounds known as coumarin glycosides. Coumarin glycosides are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Skimmin is soluble (in water) and a very weakly acidic compound (based on its pKa). Skimmin can be found in sweet potato, which makes skimmin a potential biomarker for the consumption of this food product. Skimmin is a glucoside of umbelliferone . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | -0.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumarin glycosides |
| Molecular Formula | C15H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPAOSFFTKWUGAD-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.169 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.289 |
| Synonyms | (-)-Skimmin, 2H-1-Benzopyran-2-one, 7-(&beta, -D-glucopyranosyloxy)-, 7-Hydroxycoumarin-7-glucoside, Coumarin, 7-(&beta, -D-glucopyranosyloxy)-, Glucopyranoside, umbelliferone, &beta, -d-, Skimmin, Skimmine, Umbelliferone glucoside, Umbelliferone, &beta, -d-glucopyranoside |
| Compound Name | 7-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 324.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -0.7521061304347827 |
| Inchi | InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2 |
| Smiles | C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumarin glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Saussurea Superba (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Skimmia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Skimmia Laureola (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Skimmia Reevesiana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients