Dataset

alpha-Chaconine

This MassBank record with Accession MSBNK-RIKEN-PR301378 contains the MS2 mass spectrum of alpha-Chaconine with the InChIkey TYNQWWGVEGFKRU-OHIAVPKISA-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/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-/m0/s1
SMILES C[C@@H]1[C@H]2CC[C@H](C)CN2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O
InChI Key TYNQWWGVEGFKRU-OHIAVPKISA-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-PR301378
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:59.798258
MetadataModified 2024-01-11T20:43:59.968814
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
45358102 PubChem
CB5773055 ChemicalBook
ZINC000245190581 ZINC
CHEMBL2288884 ChEMBL
The data in this table is sourced from UniChem at EBI.