Dataset

Ursolic acid

This MassBank record with Accession MSBNK-BS-BS003170 contains the MS2 mass spectrum of Ursolic acid with the InChIkey WCGUUGGRBIKTOS-GPOJBZKASA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILES C([C@]1([H])C(C([C@@]2(C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C(C([C@@]([H])(C5(C([H])([H])[H])C([H])([H])[H])O[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key WCGUUGGRBIKTOS-GPOJBZKASA-N
Molecular Formula C30H48O3
Exact Mass 456.360 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003170
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:37:15.315827
MetadataModified 2025-02-09T08:54:06.376530
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB15588 DrugBank
URSOLIC ACID rxnorm
URSOLIC ACID clinicaltrials
50148911 BindingDB
LMPR0106180007 LipidMaps
J4.206D Nikkaji
TARDEV CCDC
HY-N0140 MedChemExpress
C08988 KEGG Ligand
CHEMBL169 ChEMBL
9908 ChEBI
12015328 PubChem: Drugs of the Future
127316 Brenda
2291 Brenda
MTBLC9908 Metabolights
6Q5 PDBe
ZINC000003978827 ZINC
204176 Brenda
DTXSID70883221 EPA CompTox Dashboard
HMDB0002395 Human Metabolome Database
60018518 NMRShiftDB
P3M2575F3F FDA SRS
16040959 PubChem: Thomson Pharma
209545-05-1 ACToR
14931345 PubChem: Thomson Pharma
SCHEMBL70205 SureChEMBL
PD012044 ProbesDrugs
LSM-4889 LINCS
64945 PubChem
532067 eMolecules
30154579 eMolecules
The data in this table is sourced from UniChem at EBI.