Dataset

alpha-Chaconine

This MassBank record with Accession MSBNK-RIKEN-PR305094 contains the MS2 mass spectrum of alpha-Chaconine with the InChIkey TYNQWWGVEGFKRU-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3
SMILES CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
InChI Key TYNQWWGVEGFKRU-UHFFFAOYSA-N
Molecular Formula C45H73NO14
Exact Mass 852.072 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-PR305094
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:10.207146
MetadataModified 2025-02-09T17:41:46.002555
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70122248 NMRShiftDB
4115417 PubChem
HMDB0039353 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.