Dataset

Behenic acid

This MassBank record with Accession MSBNK-BS-BS003890 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-BS003890
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:56.896186
MetadataModified 2024-01-11T12:35:57.060277
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15026051 PubChem: Thomson Pharma
8215 PubChem
60018604 NMRShiftDB
112-85-6 ACToR
PD020790 ProbesDrugs
H390488X0A FDA SRS
MCULE-1752034684 Mcule
SCHEMBL6579 SureChEMBL
J2.461I Nikkaji
HY-W013049 MedChemExpress
DTXSID3026930 EPA CompTox Dashboard
3855 DrugCentral
LMFA01010022 LipidMaps
BEHENIC ACID rxnorm
ZZZOLM CCDC
EO3 PDBe
50488776 BindingDB
BEHENATE rxnorm
ZINC000006920378 ZINC
195432 Brenda
CB1283121 ChemicalBook
MTBLC28941 Metabolights
9426 Brenda
LSM-45755 LINCS
HMDB0000944 Human Metabolome Database
C08281 KEGG Ligand
CHEMBL1173474 ChEMBL
28941 ChEBI
479405 eMolecules
The data in this table is sourced from UniChem at EBI.