Dataset

Corosolic acid

This MassBank record with Accession MSBNK-BS-BS003185 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@]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@]([H])([C@@]([H])(C5(C([H])([H])[H])C([H])([H])[H])O[H])O[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 HFGSQOYIOKBQOW-ZSDYHTTISA-N
Molecular Formula C30H48O4
Exact Mass 472.355 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-BS003185
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:35:23.291351
MetadataModified 2024-01-11T12:35:23.440396
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL391533 ChEMBL
12015839 PubChem: Drugs of the Future
ZINC000008829484 ZINC
67895 ChEBI
AMX2I57A98 FDA SRS
HY-N0280 MedChemExpress
50222205 BindingDB
62419 Brenda
127318 Brenda
33865 Brenda
MTBLC67895 Metabolights
CB9466988 ChemicalBook
17301 Brenda
J14.066J Nikkaji
HMDB0304746 Human Metabolome Database
SCHEMBL335528 SureChEMBL
6918774 PubChem
60018719 NMRShiftDB
16394488 PubChem: Thomson Pharma
PD052380 ProbesDrugs
The data in this table is sourced from UniChem at EBI.