Dataset

Undecanoic acid

This MassBank record with Accession MSBNK-BS-BS003883 contains the MS2 mass spectrum of Undecanoic acid with the InChIkey ZDPHROOEEOARMN-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
SMILES 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]
InChI Key ZDPHROOEEOARMN-UHFFFAOYSA-N
Molecular Formula C11H22O2
Exact Mass 186.162 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-BS003883
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:04.671245
MetadataModified 2024-01-11T12:37:04.852507
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL108030 ChEMBL
32368 ChEBI
11A PDBe
C17715 KEGG Ligand
485127 eMolecules
8180 PubChem
60018536 NMRShiftDB
PD048355 ProbesDrugs
14794149 PubChem: Thomson Pharma
138ON3IIQG FDA SRS
112-37-8 ACToR
DB16857 DrugBank
J1.993C Nikkaji
5533 Guide to Pharmacology
SCHEMBL9266 SureChEMBL
8206 Brenda
MTBLC32368 Metabolights
CB1290921 ChemicalBook
HMDB0000947 Human Metabolome Database
16009 Brenda
137290 Brenda
UNDECANOATE clinicaltrials
50511006 BindingDB
MCULE-5110587542 Mcule
ZINC000001586297 ZINC
DTXSID8021690 EPA CompTox Dashboard
HY-W004282 MedChemExpress
ZZZNYY CCDC
LMFA01010011 LipidMaps
The data in this table is sourced from UniChem at EBI.