Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 17:10:36 UTC |
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Update Date | 2021-09-26 23:12:28 UTC |
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HMDB ID | HMDB0256643 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Plicatic acid |
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Description | 1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position. Based on a literature review very few articles have been published on 1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Plicatic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Plicatic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC2=C(C=C1O)C(C1=CC(O)=C(O)C(OC)=C1)C(O)(C(O)=O)C(O)(CO)C2 InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26) |
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Synonyms | Value | Source |
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1-(3,4-Dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate | Generator |
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Chemical Formula | C20H22O10 |
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Average Molecular Weight | 422.386 |
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Monoisotopic Molecular Weight | 422.121296908 |
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IUPAC Name | 1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid |
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Traditional Name | 1-(3,4-dihydroxy-5-methoxyphenyl)-2,3,7-trihydroxy-3-(hydroxymethyl)-6-methoxy-1,4-dihydronaphthalene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1O)C(C1=CC(O)=C(O)C(OC)=C1)C(O)(C(O)=O)C(O)(CO)C2 |
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InChI Identifier | InChI=1S/C20H22O10/c1-29-14-5-10-7-19(27,8-21)20(28,18(25)26)16(11(10)6-12(14)22)9-3-13(23)17(24)15(4-9)30-2/h3-6,16,21-24,27-28H,7-8H2,1-2H3,(H,25,26) |
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InChI Key | PGFBYAIGHPJFFJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Aryltetralin lignans |
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Sub Class | 9,9p-dihydroxyaryltetralin lignans |
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Direct Parent | 9,9p-dihydroxyaryltetralin lignans |
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Alternative Parents | |
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Substituents | - 9,9p-dihydroxyaryltetralin lignan
- 2-naphthalenecarboxylic acid
- 2-naphthalenecarboxylic acid or derivatives
- Methoxyphenol
- Tetralin
- Phenoxy compound
- Phenol ether
- Catechol
- Methoxybenzene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- Alpha-hydroxy acid
- Benzenoid
- Hydroxy acid
- Tertiary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Ether
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000j-1359200000-4216ddf32184dade45f9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Plicatic acid GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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