Dataset

3alpha,12alpha-Dihydroxy-5beta-cholanate, Deoxycholic Acid, Sodium Deoxycholate, 3alpha,12alpha-Dihydroxy-5beta-cholanic acid, desoxycholate

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS124008 contains the MS2 mass spectrum of 3alpha,12alpha-Dihydroxy-5beta-cholanate, Deoxycholic Acid, Sodium Deoxycholate, 3alpha,12alpha-Dihydroxy-5beta-cholanic acid, desoxycholate with the InChIkey KXGVEGMKQFWNSR-UHFFFAOYSA-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)
SMILES CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
InChI Key KXGVEGMKQFWNSR-UHFFFAOYSA-N
Molecular Formula C24H40O4
Exact Mass 392.580 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PS124008
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:24:43.920032
MetadataModified 2025-02-09T19:06:43.043558
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
988009 eMolecules
83-44-3 ACToR
SCHEMBL2735036 SureChEMBL
30635-00-8 ACToR
PD056368 ProbesDrugs
26712643 eMolecules
10009056 NMRShiftDB
MCULE-3393759799 Mcule
ZZZPNS CCDC
DTXSID30274393 EPA CompTox Dashboard
HMDB0246256 Human Metabolome Database
2987 PubChem
The data in this table is sourced from UniChem at EBI.