Dataset

Behenic acid

This MassBank record with Accession MSBNK-BS-BS003886 contains the MS2 mass spectrum of Behenic acid with the InChIkey UKMSUNONTOPOIO-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
SMILES C(C(C(C(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])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key UKMSUNONTOPOIO-UHFFFAOYSA-N
Molecular Formula C22H44O2
Exact Mass 340.334 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-BS003886
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:03.299865
MetadataModified 2024-01-11T12:35:03.492687
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C08281 KEGG Ligand
CHEMBL1173474 ChEMBL
28941 ChEBI
DTXSID3026930 EPA CompTox Dashboard
LMFA01010022 LipidMaps
3855 DrugCentral
ZINC000006920378 ZINC
EO3 PDBe
ZZZOLM CCDC
BEHENATE rxnorm
BEHENIC ACID rxnorm
HY-W013049 MedChemExpress
SCHEMBL6579 SureChEMBL
J2.461I Nikkaji
50488776 BindingDB
15026051 PubChem: Thomson Pharma
8215 PubChem
60018604 NMRShiftDB
112-85-6 ACToR
PD020790 ProbesDrugs
H390488X0A FDA SRS
MTBLC28941 Metabolights
HMDB0000944 Human Metabolome Database
9426 Brenda
195432 Brenda
CB1283121 ChemicalBook
LSM-45755 LINCS
MCULE-1752034684 Mcule
479405 eMolecules
The data in this table is sourced from UniChem at EBI.