Dataset

Gibberellic acid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

This MassBank record with Accession MSBNK-LCSB-LU044955 contains the MS2 mass spectrum of Gibberellic acid with the InChIkey IXORZMNAPKEEDV-OBDJNFEBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
SMILES C[C@@]12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
InChI Key IXORZMNAPKEEDV-OBDJNFEBSA-N
Molecular Formula C19H22O6
Exact Mass 346.142 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-LCSB-LU044955
Version
Author
Maintainer
Language
MetadataPublished 2020-08-19
Related Molecule
  • (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC28833 Metabolights
    12790 Brenda
    21845 Brenda
    5658 Brenda
    ZINC000003860467 ZINC
    12539 Brenda
    HMDB0003559 Human Metabolome Database
    CB0734590 ChemicalBook
    45546 Brenda
    MCULE-2277162868 Mcule
    SCHEMBL15577 SureChEMBL
    15214441 PubChem: Thomson Pharma
    6466 PubChem
    PD002050 ProbesDrugs
    gibberellin Atlas
    1405-96-5 ACToR
    LSM-4083 LINCS
    BU0A7MWB6L FDA SRS
    501365 eMolecules
    30513114 eMolecules
    29917760 eMolecules
    711425 eMolecules
    GA3 PDBe
    28833 ChEBI
    CHEMBL1232952 ChEMBL
    C01699 KEGG Ligand
    DB07814 DrugBank
    DTXSID0020656 EPA CompTox Dashboard
    BUWZAU CCDC
    LMPR0104170002 LipidMaps
    MCULE-9013163041 Mcule
    HY-N1964 MedChemExpress
    J8.602I Nikkaji
    The data in this table is sourced from UniChem at EBI.