Dataset

Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N103628_B8BB contains the MS2 mass spectrum of Deoxycholic acid with the InChIkey KXGVEGMKQFWNSR-LLQZFEROSA-N.

Chemical Information

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_N103628_B8BB
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MetadataPublished 2022-04-09
Related Molecule
  • (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    • 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.