Dataset
Fumonisin B4
Chemical Info
InChI | InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1 |
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SMILES | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O |
InChI Key | WYYKRDVIBOEORL-JLCKPESSSA-N |
Molecular Formula | C34H59NO13 |
Exact Mass | 689.399 g/mol |
Data and Resources
Metadata Information
Field | Value |
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DOI | |
License URL | https://creativecommons.org/licenses/by-sa/4.0 |
Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000656 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:24:12.446413 |
MetadataModified | 2024-01-11T09:24:12.610750 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
---|---|
42608359 | PubChem |
MTBLC133832 | Metabolights |
ZINC000150514986 | ZINC |
133832 | ChEBI |
J541.900J | Nikkaji |
LMSP01080025 | LipidMaps |
70008695 | NMRShiftDB |
The data in this table is sourced from UniChem at EBI. |