Dataset

Stearic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N109326_9CB7 contains the MS2 mass spectrum of Stearic acid with the InChIkey QIQXTHQIDYTFRH-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
SMILES	CCCCCCCCCCCCCCCCCC(=O)O
InChI Key	QIQXTHQIDYTFRH-UHFFFAOYSA-N
Molecular Formula	C18H36O2
Exact Mass	284.272 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_N109326_9CB7
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:56.634738
MetadataModified	2024-01-11T09:29:56.792272
MetadataPublished	2022-04-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5281	PubChem
PD007733	ProbesDrugs
4ELV7Z65AP	FDA SRS
134503-33-6	ACToR
14824610	PubChem: Thomson Pharma
57-11-4	ACToR
609343-71-7	ACToR
68937-76-8	ACToR
126539-56-8	ACToR
10016909	NMRShiftDB
MCULE-5127577640	Mcule
SCHEMBL659	SureChEMBL
3377	Guide to Pharmacology
STARAC	CCDC
J1.379J	Nikkaji
139057051	PubChem
HMDB0000827	Human Metabolome Database
MTBLC28842	Metabolights
20881	Brenda
833	Brenda
7263	Brenda
101697	Brenda
6047	Brenda
97314	Brenda
2739	Brenda
3687	Brenda
CB4853859	ChemicalBook
stearic acid	DailyMed
10738	Brenda
DTXSID8021642	EPA CompTox Dashboard
LMFA01010018	LipidMaps
4611	DrugCentral
ZINC000004978673	ZINC
50240485	BindingDB
STEARIC ACID	DailyMed
180906	Brenda
98336	Brenda
STEARIC ACID	rxnorm
STEARIC ACID	clinicaltrials
HY-B2219	MedChemExpress
1359	Brenda
CHEMBL46403	ChEMBL
28842	ChEBI
STE	PDBe
DB03193	DrugBank
477279	eMolecules
26756663	eMolecules
The data in this table is sourced from UniChem at EBI.