Dataset

Dihydrocapsaicin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00768 contains the MS2 mass spectrum of Dihydrocapsaicin with the InChIkey XJQPQKLURWNAAH-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
SMILES	CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
InChI Key	XJQPQKLURWNAAH-UHFFFAOYSA-N
Molecular Formula	C18H29NO3
Exact Mass	307.215 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00768
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:25:56.259227
MetadataModified	2024-01-11T22:25:56.428446
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL311158	ChEMBL
50231198	BindingDB
CB3112966	ChemicalBook
HMDB0038457	Human Metabolome Database
125510	Brenda
MTBLC46932	Metabolights
ZINC000002522581	ZINC
DTXSID4041864	EPA CompTox Dashboard
LSM-37095	LINCS
LMFA08020318	LipidMaps
20248833	NMRShiftDB
HY-N0361	MedChemExpress
DIHYDROCAPSAICIN	rxnorm
107982	PubChem
PD014955	ProbesDrugs
W9BV32M08A	FDA SRS
15023803	PubChem: Thomson Pharma
SCHEMBL119080	SureChEMBL
19408-84-5	ACToR
MCULE-9355995274	Mcule
J126.282C	Nikkaji
C16952	KEGG Ligand
46932	ChEBI
502289	eMolecules
The data in this table is sourced from UniChem at EBI.