Dataset

Taurocholic acid; LC-ESI-IT; MS2; m/z: 516; [M+H]+

This MassBank record with Accession MSBNK-Keio_Univ-KO009287 contains the MS2 mass spectrum of Taurocholic acid with the InChIkey WBWWGRHZICKQGZ-HZAMXZRMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
SMILES [C@H](C1)(O)CC[C@]([C@H]24)(C)[C@@H]1C[C@H]([C@H]2[C@@H]([C@@](C)([C@H](C4)O)3)CC[C@H]([C@H](C)CCC(=O)NCCS(O)(=O)=O)3)O
InChI Key WBWWGRHZICKQGZ-HZAMXZRMSA-N
Molecular Formula C26H45NO7S
Exact Mass 515.292 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-Keio_Univ-KO009287
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MetadataPublished 2011-05-10
Related Molecule
  • 2-[[(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]pentanoyl]amino]ethanesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    28865 ChEBI
    CHEMBL224867 ChEMBL
    J8.603G Nikkaji
    4547 Guide to Pharmacology
    4546 Guide to Pharmacology
    LMST05040001 LipidMaps
    HY-B1788 MedChemExpress
    50375594 BindingDB
    230117 Brenda
    230118 Brenda
    CB2133861 ChemicalBook
    1260 Brenda
    45181 Brenda
    2289 Brenda
    DB04348 DrugBank
    DTXSID00883259 EPA CompTox Dashboard
    HMDB0000036 Human Metabolome Database
    ZINC000008214684 ZINC
    MTBLC28865 Metabolights
    105693 Brenda
    153413 Brenda
    154398 Brenda
    tchola Recon
    LSM-5866 LINCS
    15805741 PubChem: Thomson Pharma
    6675 PubChem
    PD048547 ProbesDrugs
    5E090O0G3Z FDA SRS
    TCH PDBe
    113341-22-3 ACToR
    SCHEMBL3705 SureChEMBL
    The data in this table is sourced from UniChem at EBI.