Dataset

Bufalin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR307473 contains the MS2 mass spectrum of Bufalin with the InChIkey QEEBRPGZBVVINN-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3
SMILES	CC12CCC3C(CCC4CC(O)CCC34C)C1(O)CCC2C1=COC(=O)C=C1
InChI Key	QEEBRPGZBVVINN-UHFFFAOYSA-N
Molecular Formula	C24H34O4
Exact Mass	386.532 g/mol

Data and Resources

BufalinHTML

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Related Molecule ⌄

5-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR307473
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	5-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
2464	PubChem
MCULE-2305644240	Mcule
1081654	eMolecules
70052211	NMRShiftDB
PD065480	ProbesDrugs
181100	ChEBI
465-20-3	ACToR
465-21-4	ACToR
SCHEMBL12756993	SureChEMBL
HMDB0249428	Human Metabolome Database
The data in this table is sourced from UniChem at EBI.