Dataset

Ursolic acid

This MassBank record with Accession MSBNK-BS-BS003173 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-BS003173
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:41:19.911947
MetadataModified 2024-01-11T12:41:20.070814
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50148911 BindingDB
URSOLIC ACID rxnorm
DB15588 DrugBank
URSOLIC ACID clinicaltrials
HY-N0140 MedChemExpress
J4.206D Nikkaji
TARDEV CCDC
LMPR0106180007 LipidMaps
ZINC000003978827 ZINC
C08988 KEGG Ligand
CHEMBL169 ChEMBL
9908 ChEBI
12015328 PubChem: Drugs of the Future
127316 Brenda
6Q5 PDBe
MTBLC9908 Metabolights
204176 Brenda
DTXSID70883221 EPA CompTox Dashboard
HMDB0002395 Human Metabolome Database
2291 Brenda
532067 eMolecules
30154579 eMolecules
14931345 PubChem: Thomson Pharma
64945 PubChem
60018518 NMRShiftDB
PD012044 ProbesDrugs
16040959 PubChem: Thomson Pharma
LSM-4889 LINCS
SCHEMBL70205 SureChEMBL
209545-05-1 ACToR
P3M2575F3F FDA SRS
The data in this table is sourced from UniChem at EBI.