Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 20:46:08 UTC |
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Update Date | 2016-11-09 01:17:37 UTC |
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Accession Number | CHEM022987 |
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Identification |
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Common Name | 3-Caffeoyl-1,5-quinolactone |
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Class | Small Molecule |
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Description | 3-Caffeoyl-1,5-quinolactone is a polyphenol compound found in foods of plant origin (PMID: 20428313) |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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3-Caffeoyl-1,5-quinide | HMDB | 3-Caffeoylquinic acid lactone | HMDB | 3-Caffeoylquinic-1,5-lactone | HMDB | (1R,3R,4R,5R)-1,4-Dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | HMDB |
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Chemical Formula | C16H16O8 |
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Average Molecular Mass | 336.293 g/mol |
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Monoisotopic Mass | 336.085 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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Traditional Name | (1R,3R,4R,5R)-1,4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
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SMILES | O[C@H]1[C@H]2C[C@@](O)(C[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(=O)O2 |
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InChI Identifier | InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5,11-12,14,17-18,20,22H,6-7H2/b4-2+/t11-,12-,14-,16+/m1/s1 |
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InChI Key | FXXATDNXMJKMSF-JUHZACGLSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Coumaric acid or derivatives
- Cinnamic acid ester
- Caprolactone
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Oxepane
- Phenol
- Fatty acyl
- Benzenoid
- Gamma butyrolactone
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Enoate ester
- Tetrahydrofuran
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9564000000-4ebd26696043fd0b80e5 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-06di-3223092000-fb73f16b4e38efeba9dc | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01p9-0916000000-23db13c059bd2061e052 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08i0-0901000000-7f5306433134388a22e8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-1900000000-3b1c80b3cae9d02994e1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0819000000-6340e3cfe0515285e4c1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-022i-0912000000-bb5ba72511f07d818715 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-1900000000-964826950a8990433c39 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0309000000-50aaf8079ae6e4dad8cc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03dr-0933000000-87fd3f40b410596b3de8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03ds-1910000000-d4507f49bb1a9fedfb13 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0079-0809000000-d4d3bf38c852acabc2e4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0901000000-929e813aafd78aab8c9b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05ar-2900000000-74a316d9089eaa186db5 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0029287 |
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FooDB ID | FDB000291 |
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Phenol Explorer ID | 541 |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 30776761 |
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ChEBI ID | 175265 |
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PubChem Compound ID | 102210472 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | 1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. |
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