| Number |
mr1164 |
| 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) |
1.54 |
| Precursor ions(Q1) |
304.1504 |
| Product ions(Q3) |
185.3 |
| Main fragments |
185.3, 286.7, 258.6, 240.6, 113.0 |
| Compound |
Nicotianamine |
| Identification |
putative |
| class |
Others |
| Organism |
Nicotiana tabacum L |
| Reference |
Demole et. al (1973) |
| CV(%) |
75.35 |
| H2 |
0.70 |
| ChEBI_ID |
CHEBI:25520 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
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| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
34441-14-0;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
nicotianamine;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
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| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C12H21N3O6;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid;; |
| 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);; |
| InChIKey |
KRGPXXHMOXVMMM-UHFFFAOYSA-N;; |
| IntAct Database Links |
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| IntEnz Database Links |
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| KEGG COMPOUND Database Links |
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| KEGG DRUG Database Links |
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| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
10 Mar 2014;; |
| Mass |
303.31160;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
24434910;; |
| 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 |
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| SABIO-RK Database Links |
|
| SMILES |
NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
N-(N-(3-amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid;; |
| 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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