Dataset

Deoxycholic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N103609_EF88 contains the MS2 mass spectrum of Deoxycholic acid with the InChIkey KXGVEGMKQFWNSR-LLQZFEROSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
SMILES C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI Key KXGVEGMKQFWNSR-LLQZFEROSA-N
Molecular Formula C24H40O4
Exact Mass 392.293 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_N103609_EF88
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:35:02.084632
MetadataModified 2025-02-08T18:50:54.783375
MetadataPublished 2022-04-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL406393 ChEMBL
C04483 KEGG Ligand
DXC PDBe
28834 ChEBI
74683 Brenda
610 Guide to Pharmacology
J3.873C Nikkaji
BARPUG CCDC
50375599 BindingDB
229371 Brenda
DEOXYCHOLIC ACID DailyMed
KYBELLA rxnorm
DEOXYCHOLIC ACID rxnorm
DWJ-211 clinicaltrials
DWJ211 clinicaltrials
DEOXYCHOLIC ACID clinicaltrials
DESOXYCHOLIC ACID clinicaltrials
HY-N0593 MedChemExpress
229372 Brenda
DB03619 DrugBank
DTXSID0042662 EPA CompTox Dashboard
LMST04010040 LipidMaps
4988 DrugCentral
60020540 NMRShiftDB
PD005549 ProbesDrugs
ATX-101 (DEOXYCHOLIC ACID) clinicaltrials
005990WHZZ FDA SRS
LSM-5529 LINCS
115349-14-9 ACToR
15953970 PubChem: Thomson Pharma
222528 PubChem
29541141 eMolecules
496898 eMolecules
29549277 eMolecules
MCULE-2553099876 Mcule
SCHEMBL4300 SureChEMBL
ZINC000003914810 ZINC
MTBLC28834 Metabolights
21481 Brenda
441 Brenda
163999 Brenda
1970 Brenda
HMDB0000626 Human Metabolome Database
CB8325514 ChemicalBook
deoxycholic acid DailyMed
211078 Brenda
The data in this table is sourced from UniChem at EBI.