Dataset

Gibberellin A53

This MassBank record with Accession MSBNK-RIKEN-PR020168 contains the MS2 mass spectrum of Gibberellin A53 with the InChIkey CZEMYYICWZPENF-VOLTXKGXSA-N.

Chemical Info

molecular Image
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
SMILES OC(=O)C(C)(C4)C([H])(C(C(O)=O)1)C(C)(CC4)C([H])(C3)C(C2)(CC(O)(C3)C(=C)2)1
InChI Key CZEMYYICWZPENF-VOLTXKGXSA-N
Molecular Formula C20H28O5
Exact Mass 348.194 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR020168
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:27:32.555129
MetadataModified 2025-02-09T17:36:57.004446
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
440914 PubChem
16050542 PubChem: Thomson Pharma
51576-08-0 ACToR
60076928 NMRShiftDB
MTBLC27433 Metabolights
ZINC000004097024 ZINC
J4.770H Nikkaji
HMDB0036895 Human Metabolome Database
LMPR0104170007 LipidMaps
DTXSID20331540 EPA CompTox Dashboard
27433 ChEBI
C06094 KEGG Ligand
The data in this table is sourced from UniChem at EBI.