| Number |
mr1326 |
| Declustering Potential(DP) |
30 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
|
| Exact mass(Da) |
|
| Accurate mass error(ppm) |
|
| Molecular formula |
|
| Ionization model |
|
| Ret. Time(min) |
1.72 |
| Precursor ions(Q1) |
132.2 |
| Product ions(Q3) |
86.2 |
| Main fragments |
86.2, 69.1, 67.1, 56.1 |
| Compound |
L-Isoleucine |
| Identification |
standard |
| class |
Amino acid |
| Organism |
|
| Reference |
|
| CV(%) |
69.28 |
| H2 |
0.46 |
| ChEBI_ID |
CHEBI:58045 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
L-isoleucine zwitterion;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
Zwitterionic form of L-isoleucine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3.;; |
| DrugBank Database Links |
|
| Formulae |
C6H13NO2;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(2S,3S)-2-azaniumyl-3-methylpentanoate;; |
| InChI |
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1;; |
| InChIKey |
AGPKZVBTJJNPAG-WHFBIAKZSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 6.3.2.47;;EC 6.1.1.5;;EC 5.1.1.21;;EC 2.6.1.42;;EC 2.6.1.32;;EC 1.14.13.118;;EC 1.14.13.117;;EC 1.14.11.45;; |
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
10 May 2014;; |
| Mass |
131.17290;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
103158352;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
RHEA:45560;;RHEA:44348;;RHEA:41448;;RHEA:32959;;RHEA:30479;;RHEA:29819;;RHEA:29275;;RHEA:28602;;RHEA:24801;;RHEA:11468;;RHEA:11060;; |
| SABIO-RK Database Links |
|
| SMILES |
CC[C@H](C)[C@H]([NH3+])C([O-])=O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
L-isoleucine;;(2S,3S)-2-ammonio-3-methylpentanoate;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9ZSS6;;Q9ZMA9;;Q9ZJJ1;;Q9ZJF1;;Q9ZCU4;;Q9Z972;;Q9Z565;;Q9YG88;;Q9YF67;;Q9Y885;;Q9XDB4;;Q9XBI3;;Q9X7F1;;Q9X7E5;;Q9X5F8;;Q9WZ21;;Q9WZ20;;Q9WVR6;;Q9V072;;Q9UZ09;;Q9UZ03;;Q9UXB1;;Q9UWX9;;Q9USL3;;Q9TLY1;;Q9SMC2;;Q9S2X5;;Q9RV97;;Q9RUP8;;Q9RU74;;Q9RQ65;;Q9RQ56; |
| ChEBI Image |
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