Dataset

Chrysanthellin A

This MassBank record with Accession MSBNK-RIKEN-PR305282 contains the MS2 mass spectrum of Chrysanthellin A with the InChIkey IBEZGTWSSFFKNB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C58H94O25/c1-23-34(63)37(66)40(69)48(76-23)81-45-28(61)22-74-47(43(45)72)80-44-24(2)77-49(42(71)39(44)68)82-46-35(64)27(60)21-75-51(46)83-52(73)58-17-16-53(3,4)18-26(58)25-10-11-31-55(7)14-13-33(79-50-41(70)38(67)36(65)29(20-59)78-50)54(5,6)30(55)12-15-56(31,8)57(25,9)19-32(58)62/h10,23-24,26-51,59-72H,11-22H2,1-9H3
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)(C)C7CCC6(C)C4(C)CC5O)C(O)C3O)C2O)C(O)C(O)C1O
InChI Key IBEZGTWSSFFKNB-UHFFFAOYSA-N
Molecular Formula C58H94O25
Exact Mass 1191.365 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-PR305282
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:59.983515
MetadataModified 2024-01-11T20:41:00.148764
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
156099 PubChem
73039-13-1 ACToR
70098255 NMRShiftDB
The data in this table is sourced from UniChem at EBI.