| Number |
qtl-m0099 |
| Declustering Potential(DP) |
40 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
304.1504 |
| Exact mass(Da) |
304.1503 |
| Accurate mass error(ppm) |
0.29 |
| Molecular formula |
C12H21N3O6 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
304.2 |
| Product ions(Q3) |
185.3 |
| Main fragments |
185.3, 286.7, 258.6, 240.6, 113.0 |
| Compound |
Nicotianamine |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
Enzell et. al (1971) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:58249 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
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| BRAND Names |
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| Beilstein Registry Numbers |
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| BioModels Database Links |
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| CAS Registry Numbers |
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| COMe Database Links |
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| ChEBI ID |
|
| ChEBI Name |
(S,S,S)-nicotianamine trizwitterion;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
An amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH.;; |
| DrugBank Database Links |
|
| Formulae |
C12H21N3O6;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
(2S)-1-[(3S)-3-{[(3S)-3-azaniumyl-3-carboxylatopropyl]azaniumyl}-3-carboxylatopropyl]azetidinium-2-carboxylate;; |
| InChI |
InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1;; |
| InChIKey |
KRGPXXHMOXVMMM-CIUDSAMLSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
EC 2.6.1.80;;EC 2.5.1.43;; |
| KEGG COMPOUND Database Links |
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| KEGG DRUG Database Links |
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| KEGG GLYCAN Database Links |
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| LIPID MAPS class Database Links |
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| LIPID MAPS instance Database Links |
|
| Last Modified |
14 Jul 2015;; |
| Mass |
303.31160;; |
| MolBase Database Links |
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| PDBeChem Database Links |
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| Patent Database Links |
|
| PubChem Database Links |
104222262;; |
| PubMed Central Citation Links |
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| PubMed Citation Links |
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| RESID Database Links |
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| Reactome Database Links |
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| Rhea Database Links |
RHEA:22104;;RHEA:16481;; |
| SABIO-RK Database Links |
|
| SMILES |
[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
nicotianamine;;(S,S,S)-nicotianamine zwitterion;;(2S)-1-[(3S)-3-{[(3S)-3-ammonio-3-carboxylatopropyl]ammonio}-3-carboxylatopropyl]azetidinium-2-carboxylate;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9ZWH8;;Q9ZQV9;;Q9ZQV8;;Q9ZQV7;;Q9ZQV6;;Q9ZQV4;;Q9ZQV3;;Q9XGI7;;Q9XFB7;;Q9XFB6;;Q9ST03;;Q9ST02;;Q9SHY2;;Q9LUN2;;Q9FTU1;;Q9FKT9;;Q9FF79;;Q9C7X5;;Q9AY27;;Q941V3;;Q7XUJ2;;Q7XRV2;;Q7XRV1;;Q7XN54;;Q7XKF4;;Q7X660;;Q6ZGM7;;Q6ZCX1;;Q6R3L0;;Q6R3K9;;Q6R3K8;;Q6R3K6; |
| ChEBI Image |
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