Dataset

Gibberellin A3

This MassBank record with Accession MSBNK-Waters-WA000213 contains the MS2 mass spectrum of Gibberellin A3 with the InChIkey IXORZMNAPKEEDV-OBDJNFEBSA-N.

Chemical Info

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 OC(=O)[C@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000213
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:45:03.953367
MetadataModified 2025-02-09T20:24:17.492630
MetadataPublished 2016-01-19
Related Molecule
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.