RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0042799 | |
|---|---|---|
| RefMet name | (6S)-Dehydrovomifoliol | |
| Systematic name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 222.125595 (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 | C13H18O3 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 28235 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 | |
| InChIKey | JJRYPZMXNLLZFH-URWSZGRFSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(=O)C)O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Prenol Lipids | |
| Main Class | Isoprenoids | |
| Sub Class | C15 isoprenoids | |
| Distribution of (6S)-Dehydrovomifoliol 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 (6S)-Dehydrovomifoliol | |
| External Links | ||
| Pubchem CID | 688492 | |
| LIPID MAPS | LMPR0103050009 | |
| ChEBI ID | 4372 | |
| KEGG ID | C02533 | |
| HMDB ID | HMDB0302822 | |
| Spectral data for (6S)-Dehydrovomifoliol standards | ||
| NP-MRD ID(NMR) | View NMR spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
