Showing Metabocard for (E)-caffeyl aldehyde (BASm0001532)
| Common Name | (e)-caffeyl aldehyde |
|---|---|
| Description | (2e)-3-(3,4-dihydroxyphenyl)prop-2-enal is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2e)-3-(4-hydroxyphenyl)prop-2-enal. It is generated by cyp2a6 and cyp2e1 enzymes via a hydroxylation-of-benzene-ortho-to-strongly-edg reaction. This hydroxylation-of-benzene-ortho-to-strongly-edg occurs in humans. |
| Structure | |
| Molecular Formula | C9H8O3 |
| Average Mass | 164.16000 |
| Monoisotopic Mass | 164.04734 |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | O=C/C=C/c1ccc(O)c(O)c1 |
| InChI Identifier | InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+ |
| InChI Key | AXMVYSVVTMKQSL-OWOJBTEDSA-N |
| CHEBI ID | CHEBI:28323 |
| HMDB ID | HMDB0141767 |
| State | Not Available |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | Not Available |
| Polarizability | Not Available |