Dataset

Stearic acid

This MassBank record with Accession MSBNK-BS-BS003930 contains the MS mass spectrum of Stearic acid with the InChIkey QIQXTHQIDYTFRH-UHFFFAOYSA-N.

Chemical Info

molecular Image
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 C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key QIQXTHQIDYTFRH-UHFFFAOYSA-N
Molecular Formula C18H36O2
Exact Mass 284.272 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003930
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:21.227167
MetadataModified 2024-01-11T12:33:21.383758
MetadataPublished 2017-12-01
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
20881 Brenda
833 Brenda
7263 Brenda
101697 Brenda
6047 Brenda
97314 Brenda
2739 Brenda
3687 Brenda
CB4853859 ChemicalBook
stearic acid DailyMed
139057051 PubChem
HMDB0000827 Human Metabolome Database
ZINC000004978673 ZINC
MTBLC28842 Metabolights
MCULE-5127577640 Mcule
10016909 NMRShiftDB
477279 eMolecules
26756663 eMolecules
CHEMBL46403 ChEMBL
28842 ChEBI
STE PDBe
DB03193 DrugBank
STEARIC ACID DailyMed
50240485 BindingDB
98336 Brenda
STEARIC ACID rxnorm
STEARIC ACID clinicaltrials
HY-B2219 MedChemExpress
1359 Brenda
10738 Brenda
DTXSID8021642 EPA CompTox Dashboard
LMFA01010018 LipidMaps
4611 DrugCentral
SCHEMBL659 SureChEMBL
3377 Guide to Pharmacology
J1.379J Nikkaji
STARAC CCDC
180906 Brenda
The data in this table is sourced from UniChem at EBI.