Dataset

ALLYL ALCOHOL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP007106 contains the MS mass spectrum of ALLYL ALCOHOL with the InChIkey XXROGKLTLUQVRX-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
SMILES	C=CCO
InChI Key	XXROGKLTLUQVRX-UHFFFAOYSA-N
Molecular Formula	C3H6O
Exact Mass	58.042 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-Fac_Eng_Univ_Tokyo-JP007106
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:55:17.473395
MetadataModified	2024-01-11T15:55:17.650838
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
16605	Rhea
48282	Brenda
28106	Brenda
16562	Brenda
19949	Brenda
32952	Brenda
MTBLC16605	Metabolights
46375	Brenda
7858	PubChem
HMDB0031652	Human Metabolome Database
3612	Brenda
43197	Brenda
5VQ	PDBe
ZINC000000901213	ZINC
VEVNOZ	CCDC
DTXSID8020044	EPA CompTox Dashboard
ALLYL ALCOHOL	rxnorm
PD067076	ProbesDrugs
3W678R12M0	FDA SRS
allyl alcohol	Atlas
15146254	PubChem: Thomson Pharma
62309-52-8	ACToR
107-18-6	ACToR
J4.059B	Nikkaji
SCHEMBL3782	SureChEMBL
10008640	NMRShiftDB
MCULE-2145308838	Mcule
CHEMBL234926	ChEMBL
16605	ChEBI
C02001	KEGG Ligand
476222	eMolecules
The data in this table is sourced from UniChem at EBI.