Dataset

Ursodeoxycholic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N110008_F638 contains the MS2 mass spectrum of Ursodeoxycholic acid with the InChIkey RUDATBOHQWOJDD-UZVSRGJWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
InChI Key RUDATBOHQWOJDD-UZVSRGJWSA-N
Molecular Formula C24H40O4
Exact Mass 392.293 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N110008_F638
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:30:40.219751
MetadataModified 2024-01-11T09:30:40.377844
MetadataPublished 2022-04-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
36312 Brenda
Ursodiol(Actigal) Selleck
217849 Brenda
ursodiol DailyMed
CB1285736 ChemicalBook
HMDB0000946 Human Metabolome Database
23149 Brenda
4288 Brenda
74685 Brenda
2673 Brenda
MTBLC9907 Metabolights
PA451837 PharmGKB
ZINC000003914809 ZINC
53721 BindingDB
URSODIOL DailyMed
URSODEOXYCHOLATE rxnorm
URSO rxnorm
ACTIGALL rxnorm
2797 DrugCentral
URSODIOL rxnorm
URSODIOL clinicaltrials
URSODEOXYCHOLIC ACID clinicaltrials
HY-13771 MedChemExpress
DTXSID6023731 EPA CompTox Dashboard
LMST04010033 LipidMaps
URSO FORTE rxnorm
14756614 PubChem: Thomson Pharma
31401 PubChem
128-13-2 ACToR
60020393 NMRShiftDB
724L30Y2QR FDA SRS
LSM-6555 LINCS
URSONORM clinicaltrials
PD002830 ProbesDrugs
14780856 PubChem: Thomson Pharma
J2.520H Nikkaji
7104 Guide to Pharmacology
FEBHUP CCDC
MCULE-4374611501 Mcule
SCHEMBL27200 SureChEMBL
32456315 eMolecules
29541168 eMolecules
533157 eMolecules
SAM002264653 NIH Clinical Collection
CHEMBL1551 ChEMBL
9907 ChEBI
99431529 PubChem: Drugs of the Future
C07880 KEGG Ligand
DB01586 DrugBank
The data in this table is sourced from UniChem at EBI.