Dataset

Artocaprin

This MassBank record with Accession MSBNK-BS-BS003599 contains the MS2 mass spectrum of Artocaprin with the InChIkey KRGDFVQWQJIMEK-RMKNXTFCSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
SMILES C(C(C([H])([H])[H])(/C(=C(/C1=C(C(=C2C(=C1O[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])O[H])[H])O[H])C(C(=C(C([H])([H])[H])C([H])([H])[H])[H])([H])[H])[H])OC([H])([H])[H])\[H])/[H])[H])([H])([H])[H]
InChI Key KRGDFVQWQJIMEK-RMKNXTFCSA-N
Molecular Formula C26H28O6
Exact Mass 436.189 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-BS003599
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:11.045640
MetadataModified 2025-02-09T08:50:08.488865
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
143498 Brenda
MTBLC65439 Metabolights
HMDB0030849 Human Metabolome Database
5458461 PubChem
60029383 NMRShiftDB
14905693 PubChem: Thomson Pharma
65439 ChEBI
SCHEMBL374230 SureChEMBL
LIBXUQ CCDC
J94.466A Nikkaji
ZINC000001763468 ZINC
CB71368489 ChemicalBook
CHEMBL72617 ChEMBL
The data in this table is sourced from UniChem at EBI.