methyl (Z)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate
PubChem CID: 131751104
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Description | Constituent of broad bean seedlings (Vicia faba) infected with Botrytis subspecies Wyerone is found in lentils, pulses, and broad bean. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (Z)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C15H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQZCQIDFBYCBAU-JXWPTCDWSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Wyerone, Methyl (2Z)-3-{5-[(4Z)-hept-4-en-2-ynoyl]furan-2-yl}prop-2-enoic acid |
| Compound Name | methyl (Z)-3-[5-[(Z)-hept-4-en-2-ynoyl]furan-2-yl]prop-2-enoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -3.4417294421052627 |
| Inchi | InChI=1S/C15H14O4/c1-3-4-5-6-7-13(16)14-10-8-12(19-14)9-11-15(17)18-2/h4-5,8-11H,3H2,1-2H3/b5-4-,11-9- |
| Smiles | CC/C=C\C#CC(=O)C1=CC=C(O1)/C=C\C(=O)OC |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Furanoid fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all