Cucurbic acid
PubChem CID: 6123064
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| Compound Synonyms | Cucurbic acid, 131488-83-0, (E)-2-(3-Hydroxy-2-(pent-2-en-1-yl)cyclopentyl)acetic acid, 2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid, 2-(3-hydroxy-2-((2E)-pent-2-en-1-yl)cyclopentyl)acetic acid, (+/-)-Cucurbic acid (5mg/ml in Acetonitrile), SCHEMBL669994, 3-HYDROXY-2-(2-PENTENYL)CYCLOPENTANEACETIC ACID, (E)-2-(3-Hydroxy-2-(pent-2-en-1-yl)cyclopentyl)aceticacid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of Vicia faba and Juglans regia (walnut). 6-Epi-7-isocucurbic acid is found in pulses, nuts, and rye. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid |
| Nih Violation | False |
| Class | Lineolic acids and derivatives |
| Xlogp | 1.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Jasmonic acids |
| Molecular Formula | C12H20O3 |
| Inchi Key | LYSGIJUGUGJIPS-ONEGZZNKSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | 6-Epi-7-isocucurbic acid, Cucurbate, (+)-Cucurbic acid, (3R,6S,7S)-Cucurbic acid, 3-Hydroxy-2-(2-pentenyl)cyclopentaneacetic acid, 2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetate, 6-Epi-7-isocucurbate |
| Substituent Name | Jasmonic acid, Fatty acyl, Cyclopentanol, Cyclic alcohol, Secondary alcohol, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homomonocyclic compound |
| Compound Name | Cucurbic acid |
| Kingdom | Organic compounds |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+ |
| Smiles | CC/C=C/CC1C(CCC1O)CC(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Jasmonic acids |
- 1. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:fooddb_chem_all