Dataset

DEOXYCORTICOSTERONE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP009696 contains the MS mass spectrum of DEOXYCORTICOSTERONE with the InChIkey ZESRJSPZRDMNHY-YFWFAHHUSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
SMILES OCC(=O)C(C4)C(C)(C3)C([H])(C4)C([H])(C1)C([H])(C3)C(C)(C2)C(=CC(=O)C2)C1
InChI Key ZESRJSPZRDMNHY-YFWFAHHUSA-N
Molecular Formula C21H30O3
Exact Mass 330.219 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP009696
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:55:44.375462
MetadataModified 2025-02-09T11:46:22.624897
MetadataPublished 2016-01-19
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
1CA PDBe
C03205 KEGG Ligand
16973 ChEBI
CHEMBL1498 ChEMBL
8582 BindingDB
HPENDO CCDC
2871 Guide to Pharmacology
J1.407I Nikkaji
HY-113414 MedChemExpress
DESOXYCORTICOSTERONE rxnorm
207717 Brenda
820 DrugCentral
LMST02030087 LipidMaps
DTXSID0045254 EPA CompTox Dashboard
CB4314147 ChemicalBook
36491 Brenda
20605 Brenda
91220 Brenda
29425 Brenda
74690 Brenda
48269 Brenda
1753 Brenda
72071 Brenda
HMDB0000016 Human Metabolome Database
16973 Rhea
207718 Brenda
ZINC000003833823 ZINC
MTBLC16973 Metabolights
1638 Brenda
92802 Brenda
6166 PubChem
60020707 NMRShiftDB
PD013278 ProbesDrugs
40GP35YQ49 FDA SRS
14753185 PubChem: Thomson Pharma
SCHEMBL4065 SureChEMBL
11docrtstrn Recon
64-85-7 ACToR
LSM-4222 LINCS
510144 eMolecules
29549856 eMolecules
The data in this table is sourced from UniChem at EBI.