RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0030563 | |
|---|---|---|
| RefMet name | (E)-3-(4-Hydroxyphenyl)-2-propenal | |
| Systematic name | (2E)-3-(4-hydroxyphenyl)prop-2-enal | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 148.052430 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C9H8O2 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 49221 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ | |
| InChIKey | CJXMVKYNVIGQBS-OWOJBTEDSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | C(=C\c1ccc(cc1)O)/C=O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Organic acids | |
| Main Class | Phenylpropanoids | |
| Sub Class | Cinnamic acids | |
| Distribution of (E)-3-(4-Hydroxyphenyl)-2-propenal in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting (E)-3-(4-Hydroxyphenyl)-2-propenal | |
| External Links | ||
| Pubchem CID | 641301 | |
| ChEBI ID | 28353 | |
| KEGG ID | C05608 | |
| HMDB ID | HMDB0040986 | |
| Chemspider ID | 556592 | |
| MetaCyc ID | COUMARALDEHYDE | |
| Spectral data for (E)-3-(4-Hydroxyphenyl)-2-propenal standards | ||
| BMRB ID(NMR) | View NMR spectra | |
| NP-MRD ID(NMR) | View NMR spectra | |
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
