Dataset

Artocaprin

This MassBank record with Accession MSBNK-BS-BS003595 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-BS003595
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:34:53.793933
MetadataModified 2024-01-11T12:34:53.943012
MetadataPublished 2017-12-01
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
5458461 PubChem
60029383 NMRShiftDB
14905693 PubChem: Thomson Pharma
65439 ChEBI
SCHEMBL374230 SureChEMBL
LIBXUQ CCDC
J94.466A Nikkaji
ZINC000001763468 ZINC
CB71368489 ChemicalBook
143498 Brenda
MTBLC65439 Metabolights
HMDB0030849 Human Metabolome Database
CHEMBL72617 ChEMBL
The data in this table is sourced from UniChem at EBI.