| Number |
mr1269 |
| Declustering Potential(DP) |
10 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
349.2009 |
| Exact mass(Da) |
349.2010 |
| Accurate mass error(ppm) |
0.14 |
| Molecular formula |
C20H28O5 |
| Ionization model |
|
| Ret. Time(min) |
14.71 |
| Precursor ions(Q1) |
349.2009 |
| Product ions(Q3) |
331.2 |
| Main fragments |
331.2, 303.1, 285.2 |
| Compound |
Gibberellin A53 |
| Identification |
putative |
| class |
Terpene |
| Organism |
Matthiola incana |
| Reference |
Fos et. al (2000) |
| CV(%) |
158.33 |
| H2 |
0.59 |
| ChEBI_ID |
CHEBI:27433 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
5303959;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
|
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
gibberellin A53;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
A C20-gibberellin that consists of a tetracyclic skeleton carrying two carboxy substituents.;; |
| DrugBank Database Links |
|
| Formulae |
C20H28O5;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
7alpha-hydroxy-1beta,4a-dimethyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid;;(1S,2S,3S,4R,8S,9S,12S)-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid;; |
| InChI |
InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,17-,18+,19-,20-/m0/s1;; |
| InChIKey |
CZEMYYICWZPENF-VOLTXKGXSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
LMPR0104170007;; |
| Last Modified |
28 Jul 2014;; |
| Mass |
348.43332;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
8144513;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
24178491;;24100624;;23811778;; |
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
4719;; |
| SMILES |
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O;; |
| Secondary ChEBI ID |
CHEBI:24247;;CHEBI:5349;; |
| Star |
3;; |
| Synonyms |
GA53;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9FZ21;;Q9C955;;Q9C6I4;;Q7XHW5;;Q5KQH7;;Q4PT02;;Q3I411;;Q39112;;Q39111;;Q39110;;Q0JH50;;Q0DS59;;P93771;;P0C5H5;;O49561;;O04707;;O04706;;O04705;; |
| ChEBI Image |
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