Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:04:02 UTC |
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Update Date | 2022-03-07 02:56:15 UTC |
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HMDB ID | HMDB0039565 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | BL II |
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Description | BL II belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. BL II is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, BL II has been detected, but not quantified in, mushrooms. This could make BL II a potential biomarker for the consumption of these foods. |
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Structure | CC(=O)OC1=C(OC(C)=O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1 InChI=1S/C28H22O12/c1-12(29)35-21-10-19-20(11-22(21)36-13(2)30)40-28-24(19)27(39-16(5)33)25(37-14(3)31)23(26(28)38-15(4)32)17-6-8-18(34)9-7-17/h6-11,34H,1-5H3 |
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Synonyms | Value | Source |
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5,10,12,13-Tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetic acid | Generator |
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Chemical Formula | C28H22O12 |
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Average Molecular Weight | 550.4671 |
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Monoisotopic Molecular Weight | 550.111126168 |
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IUPAC Name | 5,10,12,13-tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate |
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Traditional Name | 5,10,12,13-tetrakis(acetyloxy)-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=C(OC(C)=O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1 |
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InChI Identifier | InChI=1S/C28H22O12/c1-12(29)35-21-10-19-20(11-22(21)36-13(2)30)40-28-24(19)27(39-16(5)33)25(37-14(3)31)23(26(28)38-15(4)32)17-6-8-18(34)9-7-17/h6-11,34H,1-5H3 |
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InChI Key | BKYOIMKDXAUYEQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 130 - 131 °C | 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 IndicesUnderivatizedDerivatized |
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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 - BL II GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-1000930000-45f799b45f7e460f3c85 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - BL II GC-MS (1 TMS) - 70eV, Positive | splash10-000i-1000090000-e025e9498c524d17277e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - BL II GC-MS ("BL II,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - BL II GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-15 | 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 - BL II 10V, Positive-QTOF | splash10-0a4i-0000690000-1d0819c94be71af7c02e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 20V, Positive-QTOF | splash10-066r-0000930000-c303495da4a27771dcba | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 40V, Positive-QTOF | splash10-014j-0000900000-543276cdfdf619f09794 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 10V, Negative-QTOF | splash10-0a4i-1000190000-a92d430e0288640a829a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 20V, Negative-QTOF | splash10-0a4j-2000950000-46518d5a8c7486fd54f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 40V, Negative-QTOF | splash10-0900-3000900000-c4ebedcf715434c45945 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 10V, Positive-QTOF | splash10-066r-0000980000-5e93a14780cc797aad3e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 20V, Positive-QTOF | splash10-014i-0000920000-2e52d6c349b0ae62db77 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 40V, Positive-QTOF | splash10-014i-0000900000-2ac4b818719ead6cc916 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 10V, Negative-QTOF | splash10-052b-0000190000-602c49a539fc7158824c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 20V, Negative-QTOF | splash10-0900-0000930000-0494db43294f5cb8e363 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - BL II 40V, Negative-QTOF | splash10-03xr-0000900000-b018b3b962ad510c8251 | 2021-09-22 | Wishart Lab | View Spectrum |
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