Detail Information

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
Agricola Citation Links
ArrayExpress Database Links
Beilstein Registry Numbers 5303959;;
BioModels Database Links
CAS Registry Numbers
COMe Database Links
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
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[,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;;
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