| Number |
qtl-m0069 |
| Declustering Potential(DP) |
20 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
197.0803 |
| Exact mass(Da) |
197.0808 |
| Accurate mass error(ppm) |
2.73 |
| Molecular formula |
C10H12O4 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
197.2 |
| Product ions(Q3) |
105.1 |
| Main fragments |
105.1, 151.2, 115.1, 91.2, 77.1 |
| Compound |
Acetosyringone |
| Identification |
putative |
| class |
Polyphenol |
| Organism |
|
| Reference |
Agostini et. al (1998) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:2404 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
1966119;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
2478-38-8;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
acetosyringone;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5.;; |
| DrugBank Database Links |
|
| Formulae |
C10H12O4;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one;; |
| InChI |
InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3;; |
| InChIKey |
OJOBTAOGJIWAGB-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C10664 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
25 Feb 2016;; |
| Mass |
196.19988;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
EP1923702;; |
| PubChem Database Links |
8145914;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
24445177;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
COc1cc(cc(OC)c1O)C(C)=O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
Acetosyringone;;4-hydroxy-3,5-dimethoxyacetophenone;;4'-Hydroxy-3',5'-dimethoxyacetophenone;;1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone;;1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
P24467;;P24466;;P18540;;P10799;;P07168;; |
| ChEBI Image |
 |
| |
|
