| Number |
mr1342 |
| Declustering Potential(DP) |
60 |
| Collision Energy(CE) |
40 |
| Observed mass(Da) |
193.0500 |
| Exact mass(Da) |
193.0495 |
| Accurate mass error(ppm) |
2.42 |
| Molecular formula |
C10H8O4 |
| Ionization model |
|
| Ret. Time(min) |
6.24 |
| Precursor ions(Q1) |
193.0500 |
| Product ions(Q3) |
178.1 |
| Main fragments |
178.1, 150.0, 133.1, 105.0, 91.0 |
| Compound |
Scopoletin |
| Identification |
putative |
| class |
Ployphenol |
| Organism |
Triticum aestivum |
| Reference |
Moheb et. al (2011) |
| CV(%) |
53.80 |
| H2 |
0.55 |
| ChEBI_ID |
CHEBI:17488 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
92-61-5;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
scopoletin;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6.;; |
| DrugBank Database Links |
|
| Formulae |
C10H8O4;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
7-hydroxy-6-methoxy-2H-chromen-2-one;; |
| InChI |
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3;; |
| InChIKey |
RODXRVNMMDRFIK-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 2.4.1.128;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
25 Feb 2016;; |
| Mass |
192.16810;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
US2007218146;;US2007184137;;EP1726309;;EP1568283;; |
| PubChem Database Links |
8144599;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
21751840;;21657075;;21605187;;21604276;;21598418;;21544717;;21443171;;21438586;;21417386;;21383663;;21163341;;21078410;;20686865;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:20453;; |
| SABIO-RK Database Links |
8012;;6669;; |
| SMILES |
COc1cc2ccc(=O)oc2cc1O;; |
| Secondary ChEBI ID |
CHEBI:9057;;CHEBI:15067;;CHEBI:210840;;CHEBI:26611;; |
| Star |
3;; |
| Synonyms |
scopoletin;;beta-Methylesculetin;;Murrayetin;;Gelseminic acid;;Esculetin 6-methyl ether;;Escopoletin;;Coumarin, 7-hydroxy-6-methoxy-;;Chrysatropic acid;;7-hydroxy-6-methoxycoumarin;;7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one;;6-O-Methylesculetin;;6-Methyle |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9LHN8;;Q9C899;;Q9AT54;;P22309;;O49499;;O22203;;C0SJS3;; |
| ChEBI Image |
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| |
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