Dataset

9-Trans-Palmitelaidic acid

This MassBank record with Accession MSBNK-BS-BS004014 contains the MS2 mass spectrum of 9-Trans-Palmitelaidic acid with the InChIkey SECPZKHBENQXJG-BQYQJAHWSA-N.

Chemical Info

InChI	InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
SMILES	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]
InChI Key	SECPZKHBENQXJG-BQYQJAHWSA-N
Molecular Formula	C16H30O2
Exact Mass	254.225 g/mol

Data and Resources

9-Trans-Palmitelaidic acidHTML
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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-BS004014
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:18.354622
MetadataModified	2024-01-11T12:33:18.508593
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL3182018	ChEMBL
J14.574B	Nikkaji
J146.389F	Nikkaji
SCHEMBL154754	SureChEMBL
5282745	PubChem
14774461	PubChem: Thomson Pharma
60018590	NMRShiftDB
PD006457	ProbesDrugs
65DJ825A3Z	FDA SRS
39449-46-2	ACToR
2091-29-4	ACToR
10030-73-6	ACToR
HMDB0012328	Human Metabolome Database
CB8781934	ChemicalBook
ZINC000014881154	ZINC
DTXSID7021603	EPA CompTox Dashboard
LMFA01030057	LipidMaps
HY-N2341	MedChemExpress
59265	ChEBI
1988349	eMolecules
The data in this table is sourced from UniChem at EBI.