Dataset

Sterigmatocystin

This MassBank record with Accession MSBNK-AAFC-AC000224 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-AC000224
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:45.903184
MetadataModified 2024-01-11T09:21:46.064670
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5649 Brenda
18227 Rhea
MTBLC18227 Metabolights
PD011851 ProbesDrugs
60063510 NMRShiftDB
SCHEMBL620489 SureChEMBL
5280389 PubChem
5F95211S5Z FDA SRS
713394 eMolecules
CHEMBL524291 ChEMBL
18227 ChEBI
C00961 KEGG Ligand
HY-N6725 MedChemExpress
MCULE-8752748947 Mcule
STERIH CCDC
ZINC000005732865 ZINC
J9.276B Nikkaji
LMPK10000001 LipidMaps
The data in this table is sourced from UniChem at EBI.