Vellein
PubChem CID: 12444709
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| Compound Synonyms | Vellein |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Description | Vellein 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. Vellein is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vellein can be found in wild celery, which makes vellein a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Nih Violation | False |
| Class | Coumarins and derivatives |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Coumarin glycosides |
| Molecular Formula | C20H24O8 |
| Inchi Key | QPAYBYCPZSAASE-UHFFFAOYSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Vellein |
| Compound Name | Vellein |
| Kingdom | Organic compounds |
| Exact Mass | 392.147 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 392.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC3C(C(C(C(O3)CO)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumarin glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all