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 12:19:31 UTC |
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Update Date | 2021-09-26 23:06:53 UTC |
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HMDB ID | HMDB0253582 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 15-Demethyl plumieride |
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Description | 15-Demethyl plumieride belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review a significant number of articles have been published on 15-Demethyl plumieride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 15-demethyl plumieride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 15-Demethyl plumieride 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 | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21OC(=O)C(CO)=C1 InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3 |
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Synonyms | Value | Source |
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Methyl 4'-(hydroxymethyl)-5'-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylic acid | HMDB |
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Chemical Formula | C20H24O12 |
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Average Molecular Weight | 456.4 |
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Monoisotopic Molecular Weight | 456.126776213 |
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IUPAC Name | methyl 4'-(hydroxymethyl)-5'-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
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Traditional Name | methyl 4'-(hydroxymethyl)-5'-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4a,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21OC(=O)C(CO)=C1 |
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InChI Identifier | InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3 |
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InChI Key | XFIOZCMKPNZOII-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene glycosides |
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Direct Parent | Iridoid O-glycosides |
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Alternative Parents | |
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Substituents | - Iridoid o-glycoside
- Terpene lactone
- Hexose monosaccharide
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Bicyclic monoterpenoid
- Monoterpenoid
- 2-furanone
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Enoate ester
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Vinylogous ester
- Dihydrofuran
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Primary alcohol
- Alcohol
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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15-Demethyl plumieride,2TBDMS,isomer #8 | COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 4063.3 | Semi standard non polar | 33892256 | 15-Demethyl plumieride,2TBDMS,isomer #8 | COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 3802.1 | Standard non polar | 33892256 | 15-Demethyl plumieride,2TBDMS,isomer #8 | COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 5241.3 | Standard polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #10 | COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO[Si](C)(C)C(C)(C)C)C(=O)O1 | 4176.9 | Semi standard non polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #10 | COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO[Si](C)(C)C(C)(C)C)C(=O)O1 | 3967.4 | Standard non polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #10 | COC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO[Si](C)(C)C(C)(C)C)C(=O)O1 | 5023.1 | Standard polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #4 | COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 4171.8 | Semi standard non polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #4 | COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 3998.1 | Standard non polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #4 | COC(=O)C1=COC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 5049.4 | Standard polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #7 | COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 4196.4 | Semi standard non polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #7 | COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 3951.8 | Standard non polar | 33892256 | 15-Demethyl plumieride,3TBDMS,isomer #7 | COC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC21C=C(CO)C(=O)O1 | 4978.1 | Standard polar | 33892256 |
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Spectra |
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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 - 15-Demethyl plumieride GC-MS (Non-derivatized) - 70eV, Positive | splash10-0770-6709700000-170315f64eeffe5cece0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Demethyl plumieride GC-MS (TMS_3_8) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Demethyl plumieride 10V, Positive-QTOF | splash10-0a4j-0150900000-5f2efc40b39a8b663cae | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Demethyl plumieride 20V, Positive-QTOF | splash10-054k-0191300000-c4e7b91e6014220e41f4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Demethyl plumieride 40V, Positive-QTOF | splash10-0f92-2395000000-58ae7300a1c285510e7d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Demethyl plumieride 10V, Negative-QTOF | splash10-0a59-0090500000-b7f0dd42118352443889 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Demethyl plumieride 20V, Negative-QTOF | splash10-0a4r-3194400000-dcb096378270a2ffa501 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Demethyl plumieride 40V, Negative-QTOF | splash10-0aou-5091100000-3f2ecd26088d5b10e768 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 75951803 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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