| Number |
mr1329 |
| Declustering Potential(DP) |
50 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
139.0390 |
| Exact mass(Da) |
139.0390 |
| Accurate mass error(ppm) |
0.00 |
| Molecular formula |
C7H6O3 |
| Ionization model |
|
| Ret. Time(min) |
5.98 |
| Precursor ions(Q1) |
139.0390 |
| Product ions(Q3) |
121.1 |
| Main fragments |
121.1, 111.3, 93.1, 65.1 |
| Compound |
3,4-Dihydroxybenzaldehyde |
| Identification |
putative |
| class |
Ployphenol |
| Organism |
Hordeum vulgare |
| Reference |
Lin et. al (2005) |
| CV(%) |
60.64 |
| H2 |
0.52 |
| ChEBI_ID |
CHEBI:50205 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
774381;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
139-85-5;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
3,4-dihydroxybenzaldehyde;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C7H6O3;; |
| Gmelin Registry Numbers |
123001;; |
| INN |
|
| IUPAC Names |
3,4-dihydroxybenzaldehyde;; |
| InChI |
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H;; |
| InChIKey |
IBGBGRVKPALMCQ-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C16700 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
23 Oct 2015;; |
| Mass |
138.12074;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
WO2007121352;;US2003070188;;US2003049287;;EP1707188;;EP1707187;;EP1574217;;EP1422218;; |
| PubChem Database Links |
50139419;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
19812218;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:36311;;RHEA:36307;; |
| SABIO-RK Database Links |
3637;; |
| SMILES |
[H]C(=O)c1ccc(O)c(O)c1;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
protocatechuic aldehyde;;protocatechualdehyde;;Protocatechualdehyde;;4-formyl-1,2-dihydroxybenzene;;4-formyl-1,2-benzenediol;;3,4-dihydroxybenzenecarbonal;;3,4-dihydroxybenzaldehyde;;1,2-dihydroxy-4-formylbenzene;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q7G193;;O23887;;B1VTI5;; |
| ChEBI Image |
 |
| |
|
