Dataset

Behenic acid

This MassBank record with Accession MSBNK-BS-BS003889 contains the MS 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-BS003889
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:39:46.148134
MetadataModified 2025-02-09T08:50:03.711410
MetadataPublished 2017-12-01
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C08281 KEGG Ligand
CHEMBL1173474 ChEMBL
28941 ChEBI
EO3 PDBe
50488776 BindingDB
BEHENATE rxnorm
BEHENIC ACID rxnorm
ZZZOLM CCDC
DTXSID3026930 EPA CompTox Dashboard
LMFA01010022 LipidMaps
3855 DrugCentral
J2.461I Nikkaji
HY-W013049 MedChemExpress
15026051 PubChem: Thomson Pharma
8215 PubChem
60018604 NMRShiftDB
112-85-6 ACToR
PD020790 ProbesDrugs
H390488X0A FDA SRS
479405 eMolecules
CB1283121 ChemicalBook
MTBLC28941 Metabolights
ZINC000006920378 ZINC
LSM-45755 LINCS
195432 Brenda
9426 Brenda
HMDB0000944 Human Metabolome Database
SCHEMBL6579 SureChEMBL
MCULE-1752034684 Mcule
The data in this table is sourced from UniChem at EBI.