Dataset

Trans-Vaccenic acid

This MassBank record with Accession MSBNK-BS-BS004001 contains the MS mass spectrum of Trans-Vaccenic acid with the InChIkey UWHZIFQPPBDJPM-BQYQJAHWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
SMILES 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]
InChI Key UWHZIFQPPBDJPM-BQYQJAHWSA-N
Molecular Formula C18H34O2
Exact Mass 282.256 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-BS004001
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:15.002201
MetadataModified 2024-01-11T12:34:15.185379
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB4750132 ChemicalBook
HMDB0003231 Human Metabolome Database
MTBLC28727 Metabolights
5281127 PubChem
60019964 NMRShiftDB
PD018590 ProbesDrugs
GQ72OGU4EV FDA SRS
14775387 PubChem: Thomson Pharma
693-72-1 ACToR
62972-93-4 ACToR
143-25-9 ACToR
MolPort-006-112-294 MolPort
28727 ChEBI
C08367 KEGG Ligand
5750724 eMolecules
LMFA01030077 LipidMaps
HY-113427 MedChemExpress
ZINC000008221053 ZINC
J327.304K Nikkaji
SCHEMBL38907 SureChEMBL
J6.936A Nikkaji
The data in this table is sourced from UniChem at EBI.