Dataset

Estrone

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N104826_9CB7 contains the MS2 mass spectrum of Estrone with the InChIkey DNXHEGUUPJUMQT-CBZIJGRNSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
InChI Key DNXHEGUUPJUMQT-CBZIJGRNSA-N
Molecular Formula C18H22O2
Exact Mass 270.162 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-Antwerp_Univ-METOX_N104826_9CB7
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:36:19.704228
MetadataModified 2025-02-08T18:53:13.931777
MetadataPublished 2022-04-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB00655 DrugBank
49684201 PubChem: Drugs of the Future
CHEMBL1405 ChEMBL
J3Z PDBe
17263 ChEBI
C00468 KEGG Ligand
LMST02010004 LipidMaps
3188 DrugCentral
2818 Guide to Pharmacology
J9.114F Nikkaji
ESTRON CCDC
17289 BindingDB
DTXSID4022367 EPA CompTox Dashboard
X9XKA379T9 FDA SRS
229431 Brenda
HY-B0234 MedChemExpress
ESTRONE clinicaltrials
THEELIN clinicaltrials
ESTRONE DailyMed
ESTRONE rxnorm
229430 Brenda
52239 Brenda
14750534 PubChem: Thomson Pharma
5870 PubChem
60020896 NMRShiftDB
PD002719 ProbesDrugs
2DI9HA706A FDA SRS
14774967 PubChem: Thomson Pharma
estrone Recon
37242-41-4 ACToR
PA449512 PharmGKB
Estrone Selleck
LSM-3837 LINCS
29543531 eMolecules
511617 eMolecules
ZINC000013509425 ZINC
estrone DailyMed
CB5741416 ChemicalBook
MTBLC17263 Metabolights
17263 Rhea
HMDB0000145 Human Metabolome Database
611 Brenda
116303 Brenda
SCHEMBL21702 SureChEMBL
The data in this table is sourced from UniChem at EBI.