| Number |
mr1337 |
| Declustering Potential(DP) |
60 |
| Collision Energy(CE) |
40 |
| Observed mass(Da) |
179.0339 |
| Exact mass(Da) |
179.0339 |
| Accurate mass error(ppm) |
0.08 |
| Molecular formula |
C9H6O4 |
| Ionization model |
|
| Ret. Time(min) |
5.99 |
| Precursor ions(Q1) |
179.0339 |
| Product ions(Q3) |
133.0 |
| Main fragments |
133.0, 123.0, 110.9, 97.2, 89.1 |
| Compound |
Esculetin |
| Identification |
putative |
| class |
Ployphenol |
| Organism |
Triticum aestivum |
| Reference |
Moheb et. al (2011) |
| CV(%) |
52.93 |
| H2 |
0.42 |
| ChEBI_ID |
CHEBI:490095 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
305-01-1;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
esculetin;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A hydroxycoumarin that is umbelliferone in which the hydrogen at position 6 is substituted by a hydroxy group. It is used in filters for absorption of ultraviolet light.;; |
| DrugBank Database Links |
|
| Formulae |
C9H6O4;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
6,7-dihydroxy-2H-chromen-2-one;; |
| InChI |
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H;; |
| InChIKey |
ILEDWLMCKZNDJK-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| 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 |
178.14150;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
85679123;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
20933534;;20380826;;19786087;;18060791;;17316915;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
Oc1cc2ccc(=O)oc2cc1O;; |
| Secondary ChEBI ID |
CHEBI:605090;;CHEBI:4852;; |
| Star |
3;; |
| Synonyms |
esculin aglycon;;esculin aglucon;;cichoriin aglycon;;cichoriin aglucon;;cichorigenin;;aesculetin;;Aesculetin;;6,7-dihydroxycoumarin;;6,7-dihydroxychromen-2-one;;6,7-dihydroxy-2H-1-benzopyran-2-one;;6,7-dihydroxy-1-benzopyran-2-one;;6,7-bis(oxidanyl)chrome |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9AT54;;Q6T1F5;;O49499;;A6BM07;; |
| ChEBI Image |
 |
| |
|
