Dataset
Frequentin
Chemical Info
InChI | InChI=1S/C14H20O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,9-12,14,16,18H,2-3,8H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1 |
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SMILES | CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O |
InChI Key | MHZVWXOKIRZLCJ-XZQMCIKJSA-N |
Molecular Formula | C14H20O4 |
Exact Mass | 252.136 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-AC000135 |
Version | |
Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T09:24:20.941446 |
MetadataModified | 2024-01-11T09:24:21.086198 |
MetadataPublished | 2017-07-07 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |
Data-Source Molecule ID | Data-Source |
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23748522 | PubChem |
ZINC000033914495 | ZINC |
70108996 | NMRShiftDB |
The data in this table is sourced from UniChem at EBI. |