Dataset
Chlorogenic acid
Chemical Info
InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 |
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SMILES | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O |
InChI Key | CWVRJTMFETXNAD-JUHZACGLSA-N |
Molecular Formula | C16H18O9 |
Exact Mass | 354.095 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-FIO00625 |
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Author | |
Maintainer | |
Language | |
MetadataCreated | 2024-01-11T16:36:22.932337 |
MetadataModified | 2024-01-11T16:36:23.107839 |
MetadataPublished | 2016-01-19 |
Field | Value |
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Measurement Technique | liquid chromatography-mass spectrometry |
Measurement Variables |