Dataset

3-Cholic acid

This MassBank record with Accession MSBNK-BGC_Munich-RP030113 contains the MS2 mass spectrum of 3-Cholic acid with the InChIkey BHQCQFFYRZLCQQ-UXWVVXDJSA-N.

Chemical Info

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@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI Key BHQCQFFYRZLCQQ-UXWVVXDJSA-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-BGC_Munich-RP030113
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:31:40.767471
MetadataModified 2025-02-09T08:45:15.762836
MetadataPublished 2017-11-29
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD124547 ProbesDrugs
5283870 PubChem
SCHEMBL4669851 SureChEMBL
J363.684D Nikkaji
MTBLC88105 Metabolights
LMST04010086 LipidMaps
88105 ChEBI
ZINC000040164245 ZINC
211081 Brenda
HMDB0000419 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.