Dataset

Ursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N110026_9C9C contains the MS2 mass spectrum of Ursodeoxycholic acid with the InChIkey RUDATBOHQWOJDD-UZVSRGJWSA-N.

Chemical Information

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

Ursodeoxycholic acidHTML

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Related Molecule ⌄

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N110026_9C9C
Version
Author
Maintainer
Language
MetadataPublished	2022-04-09
Related Molecule	(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB01586	drugbank
CHEBI:9907	chebi
LMST04010033	lipidmaps
CHEMBL1551	chembl
27200	surechembl
31401	pubchem
724L30Y2QR	fdasrs
PD002830	probes_and_drugs
FEBHUP	CCDC
217849	brenda
23149	brenda
2673	brenda
36312	brenda
4288	brenda
74685	brenda
HMDB0000946	hmdb
Molport-001-794-630	molport
2797	drugcentral
53721	bindingdb
The data in this table is sourced from UniChem at EBI.