Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-28 18:31:40 UTC |
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Update Date | 2021-09-26 22:47:35 UTC |
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HMDB ID | HMDB0242227 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate |
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Description | (6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on (6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((2r,3s,4s,5r,6s)-6-(2-(3-(benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-yl)methyl methyl carbonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 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)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3 |
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Synonyms | Value | Source |
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(6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonic acid | Generator | ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonic acid | Generator |
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Chemical Formula | C26H28O11 |
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Average Molecular Weight | 516.499 |
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Monoisotopic Molecular Weight | 516.163161722 |
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IUPAC Name | (6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate |
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Traditional Name | (6-{2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy}-3,4,5-trihydroxyoxan-2-yl)methyl methyl carbonate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3 |
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InChI Key | BXNCIERBDJYIQT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Peptides |
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Alternative Parents | |
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Substituents | - Alpha peptide
- Histidine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- N-acylpyrrolidine
- Imidazolyl carboxylic acid derivative
- Medium-chain fatty acid
- Amino fatty acid
- Heterocyclic fatty acid
- Branched fatty acid
- Benzenoid
- Fatty acid
- Fatty acyl
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Pyrrolidine
- Imidazole
- Heteroaromatic compound
- Azole
- Carboxamide group
- Amino acid
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidic acid
- Carboximidic acid derivative
- Secondary amine
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Carbonyl group
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 208.308 | 30932474 | DeepCCS | [M-H]- | 205.913 | 30932474 | DeepCCS | [M-2H]- | 238.797 | 30932474 | DeepCCS | [M+Na]+ | 214.221 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate | COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O | 4970.4 | Standard polar | 33892256 | ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate | COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O | 3881.7 | Standard non polar | 33892256 | ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate | COC(=O)OCC1OC(OC2=CC(C)=CC(O)=C2C(=O)CCC2=CC3=C(OC=C3)C=C2)C(O)C(O)C1O | 4273.4 | Semi standard non polar | 33892256 |
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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 - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 10V, Positive-QTOF | splash10-0002-0590130000-e21102404af65f33fda6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 20V, Positive-QTOF | splash10-0002-0940200000-1dc3cd711f28695fcdad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 40V, Positive-QTOF | splash10-0002-2920000000-3db41eea63b5da19f7e3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 10V, Negative-QTOF | splash10-0095-3680920000-b264610beeb2ab92c082 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 20V, Negative-QTOF | splash10-004i-5960200000-1b1918b70f6d2ad4df6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - ((2R,3S,4S,5R,6S)-6-(2-(3-(Benzofuran-5-yl)propanoyl)-3-hydroxy-5-methylphenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl methyl carbonate 40V, Negative-QTOF | splash10-0007-2900000000-b348b164a6eb5f541f39 | 2021-10-12 | Wishart Lab | View Spectrum |
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