Pinolidoxin
PubChem CID: 5281169
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| Compound Synonyms | Pinolidoxin, Lethaloxin, 152985-39-2, [(5E)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate, DTXSID40415078, C08503, AC1NQY5Q, ((5E)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) (2E,4E)-hexa-2,4-dienoate, Compound NP-009314, CHEBI:8223, DTXCID00365929, MolPort-005-944-419, AKOS040739232, NCGC00380593-01, NP-009314, NS00097452, Q27107995 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | TXPRZPDVUZCNLB-YECGNMMBSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | Pinolidoxin |
| Description | Pinolidoxin, also known as lethaloxin, is a member of the class of compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. Pinolidoxin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pinolidoxin can be found in common pea, which makes pinolidoxin a potential biomarker for the consumption of this food product. |
| Exact Mass | 338.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.4 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(5E)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Inchi | InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+ |
| Smiles | CCCC1C(C(/C=C/CCC(C(=O)O1)OC(=O)/C=C/C=C/C)O)O |
| Xlogp | 2.6 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C18H26O6 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all