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

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

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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	2024-01-11T15:55:44.532500
MetadataPublished	2016-01-19

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
510144	eMolecules
29549856	eMolecules
HMDB0000016	Human Metabolome Database
16973	Rhea
207718	Brenda
CB4314147	ChemicalBook
72071	Brenda
1753	Brenda
48269	Brenda
74690	Brenda
29425	Brenda
91220	Brenda
20605	Brenda
92802	Brenda
1638	Brenda
MTBLC16973	Metabolights
36491	Brenda
DTXSID0045254	EPA CompTox Dashboard
LMST02030087	LipidMaps
820	DrugCentral
ZINC000003833823	ZINC
8582	BindingDB
DESOXYCORTICOSTERONE	rxnorm
207717	Brenda
HY-113414	MedChemExpress
6166	PubChem
60020707	NMRShiftDB
PD013278	ProbesDrugs
40GP35YQ49	FDA SRS
14753185	PubChem: Thomson Pharma
SCHEMBL4065	SureChEMBL
11docrtstrn	Recon
64-85-7	ACToR
LSM-4222	LINCS
HPENDO	CCDC
J1.407I	Nikkaji
2871	Guide to Pharmacology
The data in this table is sourced from UniChem at EBI.