Dataset

Estrone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

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 Information

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
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MetadataPublished 2022-04-09
Related Molecule
  • (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
    • 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.