Dataset

Heptadecanoic acid

This MassBank record with Accession MSBNK-BS-BS003908 contains the MS2 mass spectrum of Heptadecanoic acid with the InChIkey KEMQGTRYUADPNZ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
SMILES	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	KEMQGTRYUADPNZ-UHFFFAOYSA-N
Molecular Formula	C17H34O2
Exact Mass	270.256 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-BS003908
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:35:20.855063
MetadataModified	2024-01-11T12:35:21.074223
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
10465	PubChem
60018544	NMRShiftDB
PD044692	ProbesDrugs
67701-03-5	ACToR
506-12-7	ACToR
1338-46-1	ACToR
37231-04-2	ACToR
68424-37-3	ACToR
28829-31-4	ACToR
DARWAU	CCDC
J43.341A	Nikkaji
SCHEMBL5941	SureChEMBL
V987Y9OZ8L	FDA SRS
MCULE-9357391090	Mcule
CB7668087	ChemicalBook
X90	PDBe
HMDB0002259	Human Metabolome Database
34623	Brenda
MTBLC32365	Metabolights
15197377	PubChem: Thomson Pharma
ZINC000024805047	ZINC
MARGARIC ACID	rxnorm
LMFA01010017	LipidMaps
DTXSID5021596	EPA CompTox Dashboard
HY-W004284	MedChemExpress
32365	ChEBI
CHEMBL1172910	ChEMBL
516355	eMolecules
The data in this table is sourced from UniChem at EBI.