| Number |
qtl-m0035 |
| Declustering Potential(DP) |
40 |
| Collision Energy(CE) |
40 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
153 |
| Product ions(Q3) |
65.1 |
| Main fragments |
65.1, 136.1, 110.0, 93.1, 81.1 |
| Compound |
Vanillin |
| Identification |
putative |
| class |
Ployphenol |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:18346 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
472792;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
121-33-5;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
vanillin;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively.;; |
| DrugBank Database Links |
|
| Formulae |
C8H8O3;; |
| Gmelin Registry Numbers |
3596;; |
| INN |
|
| IUPAC Names |
4-hydroxy-3-methoxybenzaldehyde;; |
| InChI |
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3;; |
| InChIKey |
MWOOGOJBHIARFG-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 4.1.2.41;;EC 1.2.1.67;;EC 1.13.11.43;;EC 1.11.1.16;;EC 1.1.3.38;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
D00091 |
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
23 Oct 2015;; |
| Mass |
152.14730;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
V55;; |
| Patent Database Links |
WO2008116321;;WO2007134666;;WO2007110790;;WO2007109804;;WO2007106049;;WO2007098205;;WO2006054314;;WO2006027795;;WO2006014404;;US2008033055;;US2007298475;;US2007292540;;US2007232633;;US2007231278;;US2007218146;;US2007218087;;US2007207220;;US2007207206;;US2 |
| PubChem Database Links |
8143801;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
22308371;;21846089;;21542597;;21417387;;19812218;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:22396;;RHEA:21340;;RHEA:18725;;RHEA:13309;;RHEA:10036;; |
| SABIO-RK Database Links |
9654;;9595;;7026;;2739;; |
| SMILES |
[H]C(=O)c1ccc(O)c(OC)c1;; |
| Secondary ChEBI ID |
CHEBI:20380;;CHEBI:15302;;CHEBI:48387;;CHEBI:1842;; |
| Star |
3;; |
| Synonyms |
vanillin;;trans-2-Ethoxy-5-(1-propenyl)phenol;;p-vanillin;;p-hydroxy-m-methoxybenzaldehyde;;m-Anisaldehyde, 4-hydroxy-;;Zimco;;Vanilline;;Vanillin sodium salt;;Vanillin [usan];;Vanillin (natural);;Vanillin (NF);;Vanillin (3-methoxy-4-hydroxy- benzaldehyde |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9Z0U5;;Q5FB27;;Q53353;;Q52008;;Q06278;;P80456;;P56216;;P48034;;O82382;;O82381;;O69763;;O69762;;O54754;;O05619;;H9TB17;; |
| ChEBI Image |
 |
| |
|
