Dataset

Orlistat

This MassBank record with Accession MSBNK-Athens_Univ-AU236201 contains the MS2 mass spectrum of Orlistat with the InChIkey AHLBNYSZXLDEJQ-FWEHEUNISA-N.

Chemical Info

InChI	InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
SMILES	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChI Key	AHLBNYSZXLDEJQ-FWEHEUNISA-N
Molecular Formula	C29H53NO5
Exact Mass	495.392 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU236201
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:50:20.222079
MetadataModified	2025-02-08T19:14:49.837955
MetadataPublished	2019-05-30

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
PD002937	ProbesDrugs
95M8R751W8	FDA SRS
LSM-5724	LINCS
14810727	PubChem: Thomson Pharma
Orlistat(Alli)	Selleck
14933128	PubChem: Thomson Pharma
111397-16-1	ACToR
593023	eMolecules
CB2431985	ChemicalBook
PA164776864	PharmGKB
MTBLC94686	Metabolights
ZINC000008214635	ZINC
orlistat	DailyMed
HMDB0015215	Human Metabolome Database
3034010	PubChem
SCHEMBL16408	SureChEMBL
ORLISTAT	clinicaltrials
HY-B0218	MedChemExpress
XENICAL	clinicaltrials
DTXSID8023395	EPA CompTox Dashboard
1996	DrugCentral
5277	Guide to Pharmacology
J391.912I	Nikkaji
ALLI	rxnorm
ORLISTAT	DailyMed
XENICAL	rxnorm
ORLISTAT	rxnorm
24567	BindingDB
94686	ChEBI
17882	Brenda
CHEMBL175247	ChEMBL
SAM001246637	NIH Clinical Collection
12013644	PubChem: Drugs of the Future
DB01083	DrugBank
The data in this table is sourced from UniChem at EBI.