Sorgoleone 358
PubChem CID: 14427830
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| Compound Synonyms | Sorgoleone 358, CHEBI:172587, 2-Hydroxy-5-methoxy-3-(8,11,14-pentadecatrienyl)-1,4-benzoquinone, 2-hydroxy-5-methoxy-3-[(8E,11E)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Description | Constituent of the etiolated seedlings of Sorghum bicolor (sorghum). Sorgoleone 358 is found in cereals and cereal products and sorghum. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-5-methoxy-3-[(8E,11E)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione |
| Nih Violation | False |
| Class | Organooxygen compounds |
| Xlogp | 6.0 |
| Superclass | Organic oxygen compounds |
| Is Pains | True |
| Subclass | Carbonyl compounds |
| Molecular Formula | C22H30O4 |
| Inchi Key | FGWRUVXUQWGLOX-HHWLVVFRSA-N |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | 2-Hydroxy-5-methoxy-3-(8,11,14-pentadecatrienyl)-1,4-benzoquinone, Sorgoleone, Sorgoleone 358 |
| Compound Name | Sorgoleone 358 |
| Kingdom | Organic compounds |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5+,9-8+ |
| Smiles | COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C/C/C=C/CC=C)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | P-benzoquinones |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all