Dataset

Chrysanthellin B

This MassBank record with Accession MSBNK-RIKEN-PR301860 contains the MS2 mass spectrum of Chrysanthellin B with the InChIkey WNGIVKPPGCCJNP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C58H94O26/c1-23-34(64)37(67)40(70)48(77-23)82-45-28(62)21-75-47(43(45)73)81-44-24(2)78-49(42(72)39(44)69)83-46-35(65)27(61)20-76-51(46)84-52(74)58-16-15-53(3,4)17-26(58)25-9-10-31-54(5)13-12-33(80-50-41(71)38(68)36(66)29(19-59)79-50)55(6,22-60)30(54)11-14-56(31,7)57(25,8)18-32(58)63/h9,23-24,26-51,59-73H,10-22H2,1-8H3
SMILES CC1OC(OC2C(O)COC(OC3C(C)OC(OC4C(O)C(O)COC4OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5O)C(O)C3O)C2O)C(O)C(O)C1O
InChI Key WNGIVKPPGCCJNP-UHFFFAOYSA-N
Molecular Formula C58H94O26
Exact Mass 1207.364 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-PR301860
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:20.983342
MetadataModified 2024-01-11T20:43:21.142881
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
14407400 PubChem
The data in this table is sourced from UniChem at EBI.