Dataset

Oleanolic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO01061 contains the MS2 mass spectrum of Oleanolic acid with the InChIkey MIJYXULNPSFWEK-GTOFXWBISA-N.

Chemical Info

InChI	InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILES	CC(C)(C5([H])1)C(CCC(C)1C(C4(C)CC5)(CC=C(C4(C)3)C(C(CC3)2C(O)=O)([H])CC(C)(C)CC2)[H])O
InChI Key	MIJYXULNPSFWEK-GTOFXWBISA-N
Molecular Formula	C30H48O3
Exact Mass	456.360 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO01061
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:35:08.794166
MetadataModified	2025-02-09T13:03:23.601922
MetadataPublished	2020-06-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
188372	Brenda
2975	Brenda
HMDB0002364	Human Metabolome Database
ZINC000003785416	ZINC
MTBLC37659	Metabolights
SCHEMBL71070	SureChEMBL
593052	eMolecules
10494	PubChem
60018521	NMRShiftDB
PD012042	ProbesDrugs
14931343	PubChem: Thomson Pharma
16612754	PubChem: Thomson Pharma
6SMK8R7TGJ	FDA SRS
CHEMBL168	ChEMBL
37659	ChEBI
12013877	PubChem: Drugs of the Future
C17148	KEGG Ligand
J6.235I	Nikkaji
50346601	BindingDB
200991	Brenda
OLEANOLIC ACID	rxnorm
VUZVUI	CCDC
DTXSID50858790	EPA CompTox Dashboard
LMPR0106150004	LipidMaps
3306	Guide to Pharmacology
HY-N0156	MedChemExpress
The data in this table is sourced from UniChem at EBI.