Dataset
Beauvericin
Chemical Info
InChI | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 |
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SMILES | O(C(C(C)C)4)C(C(N(C)C(=O)C(OC(C(N(C)C(=O)C(OC(C(N(C)C(=O)4)Cc(c3)cccc3)=O)C(C)C)Cc(c2)cccc2)=O)C(C)C)Cc(c1)cccc1)=O |
InChI Key | GYSCAQFHASJXRS-UHFFFAOYSA-N |
Molecular Formula | C45H57N3O9 |
Exact Mass | 783.409 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-nc/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00697 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:37:32.462933 |
MetadataModified | 2024-01-11T16:37:32.657393 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
26048-05-5 | ACToR |
70006443 | NMRShiftDB |
PD066143 | ProbesDrugs |
CHEMBL1977672 | ChEMBL |
105014 | PubChem |
J3.537.719K | Nikkaji |
SCHEMBL6452789 | SureChEMBL |
535360 | eMolecules |
C11590 | KEGG Ligand |
HMDB0248918 | Human Metabolome Database |
BEAUBP | CCDC |
The data in this table is sourced from UniChem at EBI. |