Dataset

Palmitoleic acid

This MassBank record with Accession MSBNK-BS-BS003994 contains the MS2 mass spectrum of Palmitoleic acid with the InChIkey SECPZKHBENQXJG-FPLPWBNLSA-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-FPLPWBNLSA-N
Molecular Formula	C16H30O2
Exact Mass	254.225 g/mol

Data and Resources

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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-BS003994
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:33.252767
MetadataModified	2024-01-11T12:33:33.410731
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
28716	ChEBI
C08362	KEGG Ligand
PAM	PDBe
CHEMBL453509	ChEMBL
530342	eMolecules
175474	Brenda
202739	Brenda
CB1384985	ChemicalBook
HMDB0003229	Human Metabolome Database
DB04257	DrugBank
104114	Brenda
48914	Brenda
5594	Brenda
202565	Brenda
52810	Brenda
2281	Brenda
MTBLC28716	Metabolights
ZINC000008221009	ZINC
50269531	BindingDB
LMFA01030056	LipidMaps
HY-W011873	MedChemExpress
DTXSID0041197	EPA CompTox Dashboard
5547	Guide to Pharmacology
SCHEMBL33310	SureChEMBL
J12.503B	Nikkaji
445638	PubChem
60018902	NMRShiftDB
PD019634	ProbesDrugs
209B6YPZ4I	FDA SRS
373-49-9	ACToR
14847829	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.