Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-22 16:48:08 UTC |
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Update Date | 2021-09-22 16:48:08 UTC |
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HMDB ID | HMDB0301742 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Conidendrin |
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Description | Conidendrin, also known as alpha-conidendrin, is a member of the class of compounds known as lignan lactones. Lignan lactones are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Conidendrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Conidendrin can be found in sesame, which makes conidendrin a potential biomarker for the consumption of this food product. |
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Structure | COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1 InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1 |
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Synonyms | Value | Source |
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alpha-Conidendrin | MeSH |
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Chemical Formula | C20H20O6 |
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Average Molecular Weight | 356.3692 |
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Monoisotopic Molecular Weight | 356.125988372 |
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IUPAC Name | (3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one |
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Traditional Name | (3aS,4R,9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one |
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CAS Registry Number | 518-55-8 |
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SMILES | COC1=CC2=C(C=C1O)[C@H]([C@@H]1COC(=O)[C@@H]1C2)C1=CC=C(O)C(OC)=C1 |
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InChI Identifier | InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1 |
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InChI Key | CAYMSCGTKZIVTN-PJIJBLCYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan lactones |
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Sub Class | Not Available |
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Direct Parent | Lignan lactones |
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Alternative Parents | |
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Substituents | - Lignan lactone
- 1-aryltetralin lignan
- Naphthofuran
- Methoxyphenol
- Tetralin
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 10V, Positive-QTOF | splash10-0a4i-0019000000-cd3bb8d5a58762e04801 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 20V, Positive-QTOF | splash10-0a4i-3179000000-5d67cc69fe3af5717e34 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 40V, Positive-QTOF | splash10-00os-0492000000-f6c1882495d0e7c92d0e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 10V, Negative-QTOF | splash10-0a4i-0009000000-adf41a8fd4548aedb025 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 20V, Negative-QTOF | splash10-0bt9-0019000000-0fe76f1003a1996b17eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 40V, Negative-QTOF | splash10-0a4j-0096000000-6bd31d1773ac0b777c3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 10V, Positive-QTOF | splash10-0a4i-0009000000-bec38414c6d4e5f8a1b4 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 20V, Positive-QTOF | splash10-0a4i-0159000000-412cdc0cf39e4bee70be | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 40V, Positive-QTOF | splash10-03dr-0297000000-4cd8ee90ba05049ca5a3 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 10V, Negative-QTOF | splash10-0a4i-0009000000-0a6526e745d11b23421e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 20V, Negative-QTOF | splash10-0a4r-0109000000-9c44c451d41e69179b99 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Conidendrin 40V, Negative-QTOF | splash10-0a7s-0089000000-14eaa4a8fc33e6c2b5e4 | 2021-10-21 | Wishart Lab | View Spectrum |
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