Nigellic acid
PubChem CID: 131751913
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| Compound Synonyms | nigellic acid, CHEBI:174670, (2E,4E)-5-[1-HYDROXY-2-(HYDROXYMETHYL)-6,6-DIMETHYL-4-OXOCYCLOHEX-2-EN-1-YL]-3-METHYLPENTA-2,4-DIENOIC ACID |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Description | Isolated from leaves of Vicia faba. Nigellic acid is found in pulses and broad bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 0.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H20O5 |
| Inchi Key | ZGHRCSAIMSBFLK-UMCKCUICSA-N |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Nigellic acid, Nigellate, (2E,4E)-5-[1-Hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate |
| Compound Name | Nigellic acid |
| Kingdom | Organic compounds |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ |
| Smiles | C/C(=C\C(=O)O)/C=C/C1(C(=CC(=O)CC1(C)C)CO)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Abscisic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all