Tamarindienal
PubChem CID: 157010050
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| Compound Synonyms | Tamarindienal |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Fatty aldehydes, Oxo fatty acids |
| Deep Smiles | OC=C)/C=C/C=O)C=O.O=CC=O)/C=C/C=O)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Tamarindienal is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Tamarindienal can be found in tamarind, which makes tamarindienal a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2,5-dioxohex-3-enal, (3E)-5-hydroxy-2-oxohexa-3,5-dienal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O6 |
| Inchi Key | CVAQUHGKMSSJIM-XQHVRGAUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 5-Hydroxy-2-oxo-3,5-hexadienal, Tamarindienal, tamarindienal |
| Esol Class | Very soluble |
| Functional Groups | C=C(O)/C=C/C(=O)C=O, CC(=O)/C=C/C(=O)C=O |
| Compound Name | Tamarindienal |
| Exact Mass | 252.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 252.22 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/2C6H6O3/c2*1-5(8)2-3-6(9)4-7/h2-4H,1H3, 2-4,8H,1H2/b2*3-2+ |
| Smiles | CC(=O)/C=C/C(=O)C=O.C=C(/C=C/C(=O)C=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates, Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all