Dataset

Lapachol

This MassBank record with Accession MSBNK-Fiocruz-FIO00566 contains the MS2 mass spectrum of Lapachol with the InChIkey CIEYTVIYYGTCCI-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
SMILES CC(C)=CCc(c(O)1)c(=O)c(c2)c(ccc2)c(=O)1
InChI Key CIEYTVIYYGTCCI-UHFFFAOYSA-N
Molecular Formula C15H14O3
Exact Mass 242.094 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00566
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:35:20.060285
MetadataModified 2024-01-11T16:35:20.250120
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HY-N6961 MedChemExpress
6377 ChEBI
JUBFOB CCDC
DTXSID6049430 EPA CompTox Dashboard
ZINC000003873071 ZINC
J4.900J Nikkaji
MCULE-9211486718 Mcule
CHEMBL15193 ChEMBL
C10366 KEGG Ligand
30100947 NMRShiftDB
481692 eMolecules
7228 Brenda
CB1339480 ChemicalBook
32038 Brenda
39172 Brenda
162846 Brenda
PD001450 ProbesDrugs
MTBLC6377 Metabolights
15069338 PubChem: Thomson Pharma
SCHEMBL157255 SureChEMBL
84-79-7 ACToR
B221938VB6 FDA SRS
The data in this table is sourced from UniChem at EBI.