Dataset

Cholic acid; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UF422951 contains the MS2 mass spectrum of Cholic acid with the InChIkey BHQCQFFYRZLCQQ-OELDTZBJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Key BHQCQFFYRZLCQQ-OELDTZBJSA-N
Molecular Formula C24H40O5
Exact Mass 408.288 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-UFZ-UF422951
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MetadataPublished 2017-01-05
Related Molecule
  • (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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
    ZINC000006858022 ZINC
    PA166160055 PharmGKB
    45179 Brenda
    153390 Brenda
    150780 Brenda
    37805 Brenda
    MTBLC16359 Metabolights
    20620 Brenda
    1070 Brenda
    115473 Brenda
    cholic acid DailyMed
    CB9263222 ChemicalBook
    HMDB0000619 Human Metabolome Database
    154374 Brenda
    74686 Brenda
    783 Brenda
    15542 Brenda
    MCULE-7032345049 Mcule
    14757556 PubChem: Thomson Pharma
    221493 PubChem
    PD009388 ProbesDrugs
    G1JO7801AE FDA SRS
    15277848 PubChem: Thomson Pharma
    SCHEMBL27461 SureChEMBL
    73163-53-8 ACToR
    LSM-5541 LINCS
    29504030 eMolecules
    30512922 eMolecules
    29541145 eMolecules
    16359 ChEBI
    123055413 PubChem: Drugs of the Future
    CHD PDBe
    C00695 KEGG Ligand
    DB02659 DrugBank
    CHEMBL205596 ChEMBL
    21680 BindingDB
    JEYDEW CCDC
    229271 Brenda
    229272 Brenda
    CHOLIC ACID rxnorm
    CHOLBAM rxnorm
    CHOLBAM clinicaltrials
    HY-N0324 MedChemExpress
    CHOLIC ACID clinicaltrials
    609 Guide to Pharmacology
    DTXSID6040660 EPA CompTox Dashboard
    LMST04010001 LipidMaps
    3096 DrugCentral
    J8.604E Nikkaji
    CHOLIC ACID DailyMed
    CB52741764 ChemicalBook
    The data in this table is sourced from UniChem at EBI.