Dataset

Undecanoic acid

This MassBank record with Accession MSBNK-BS-BS003885 contains the MS 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-BS003885
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:57.596885
MetadataModified 2024-01-11T12:34:57.756825
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
5533 Guide to Pharmacology
ZZZNYY CCDC
J1.993C Nikkaji
SCHEMBL9266 SureChEMBL
LMFA01010011 LipidMaps
DTXSID8021690 EPA CompTox Dashboard
MCULE-5110587542 Mcule
50511006 BindingDB
HY-W004282 MedChemExpress
UNDECANOATE clinicaltrials
ZINC000001586297 ZINC
60018536 NMRShiftDB
PD048355 ProbesDrugs
DB16857 DrugBank
14794149 PubChem: Thomson Pharma
112-37-8 ACToR
138ON3IIQG FDA SRS
CB1290921 ChemicalBook
16009 Brenda
HMDB0000947 Human Metabolome Database
137290 Brenda
8206 Brenda
MTBLC32368 Metabolights
8180 PubChem
485127 eMolecules
The data in this table is sourced from UniChem at EBI.