Dataset

Cholic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N102326_9CB7 contains the MS2 mass spectrum of Cholic acid with the InChIkey BHQCQFFYRZLCQQ-OELDTZBJSA-N.

Chemical Info

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-OELDTZBJSA-N
Molecular Formula	C24H40O5
Exact Mass	408.288 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N102326_9CB7
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:15.082789
MetadataModified	2024-01-11T09:30:15.310442
MetadataPublished	2022-04-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
153390	Brenda
MTBLC16359	Metabolights
CB52741764	ChemicalBook
cholic acid	DailyMed
CB9263222	ChemicalBook
HMDB0000619	Human Metabolome Database
74686	Brenda
783	Brenda
PA166160055	PharmGKB
45179	Brenda
150780	Brenda
37805	Brenda
20620	Brenda
1070	Brenda
115473	Brenda
154374	Brenda
15542	Brenda
609	Guide to Pharmacology
HY-N0324	MedChemExpress
3096	DrugCentral
LMST04010001	LipidMaps
ZINC000006858022	ZINC
JEYDEW	CCDC
21680	BindingDB
CHOLIC ACID	DailyMed
229271	Brenda
229272	Brenda
CHOLBAM	rxnorm
CHOLIC ACID	rxnorm
CHOLBAM	clinicaltrials
CHOLIC ACID	clinicaltrials
DTXSID6040660	EPA CompTox Dashboard
14757556	PubChem: Thomson Pharma
221493	PubChem
PD009388	ProbesDrugs
G1JO7801AE	FDA SRS
15277848	PubChem: Thomson Pharma
SCHEMBL27461	SureChEMBL
73163-53-8	ACToR
LSM-5541	LINCS
MCULE-7032345049	Mcule
J8.604E	Nikkaji
DB02659	DrugBank
C00695	KEGG Ligand
CHEMBL205596	ChEMBL
123055413	PubChem: Drugs of the Future
16359	ChEBI
CHD	PDBe
29504030	eMolecules
30512922	eMolecules
29541145	eMolecules
The data in this table is sourced from UniChem at EBI.