Dataset

Sterigmatocystin

This MassBank record with Accession MSBNK-AAFC-AC000228 contains the MS2 mass spectrum of Sterigmatocystin with the InChIkey UTSVPXMQSFGQTM-DCXZOGHSSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1
SMILES COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O
InChI Key UTSVPXMQSFGQTM-DCXZOGHSSA-N
Molecular Formula C18H12O6
Exact Mass 324.063 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-AAFC-AC000228
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:23:53.095400
MetadataModified 2025-02-08T18:42:27.155920
MetadataPublished 2017-07-07
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL524291 ChEMBL
18227 ChEBI
C00961 KEGG Ligand
LMPK10000001 LipidMaps
STERIH CCDC
HY-N6725 MedChemExpress
J9.276B Nikkaji
MCULE-8752748947 Mcule
5280389 PubChem
SCHEMBL620489 SureChEMBL
PD011851 ProbesDrugs
60063510 NMRShiftDB
713394 eMolecules
MTBLC18227 Metabolights
ZINC000005732865 ZINC
5649 Brenda
18227 Rhea
5F95211S5Z FDA SRS
The data in this table is sourced from UniChem at EBI.