Dataset

Corosolic acid

This MassBank record with Accession MSBNK-RIKEN-PR303802 contains the MS2 mass spectrum of Corosolic acid with the InChIkey HFGSQOYIOKBQOW-ZSDYHTTISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
InChI Key HFGSQOYIOKBQOW-ZSDYHTTISA-N
Molecular Formula C30H48O4
Exact Mass 472.710 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-RIKEN-PR303802
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:17:02.052427
MetadataModified 2025-02-09T18:26:41.086728
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
AMX2I57A98 FDA SRS
67895 ChEBI
J14.066J Nikkaji
HMDB0304746 Human Metabolome Database
50222205 BindingDB
HY-N0280 MedChemExpress
127318 Brenda
CHEMBL391533 ChEMBL
12015839 PubChem: Drugs of the Future
ZINC000008829484 ZINC
CB9466988 ChemicalBook
62419 Brenda
17301 Brenda
33865 Brenda
MTBLC67895 Metabolights
SCHEMBL335528 SureChEMBL
6918774 PubChem
60018719 NMRShiftDB
16394488 PubChem: Thomson Pharma
PD052380 ProbesDrugs
The data in this table is sourced from UniChem at EBI.