Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:58:49 UTC |
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Update Date | 2022-03-07 02:53:38 UTC |
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HMDB ID | HMDB0033267 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bisnorbadioquinone A |
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Description | Bisnorbadioquinone A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Bisnorbadioquinone A. |
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Structure | OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1 InChI=1S/C34H18O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-36,39-40H,(H,41,42)(H,43,44)/b29-23-,30-24+ |
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Synonyms | Value | Source |
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2-[(2Z)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-5,6-dioxo-5,6-dihydronaphthalen-2-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetate | HMDB |
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Chemical Formula | C34H18O14 |
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Average Molecular Weight | 650.4983 |
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Monoisotopic Molecular Weight | 650.069655284 |
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IUPAC Name | 2-[(2E)-4-{7-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-3,4-dioxo-3,4-dihydronaphthalen-1-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid |
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Traditional Name | [(2E)-4-{7-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-3,4-dioxonaphthalen-1-yl}-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid |
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CAS Registry Number | 90295-70-8 |
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SMILES | OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C34H18O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-36,39-40H,(H,41,42)(H,43,44)/b29-23-,30-24+ |
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InChI Key | DPDCZWLANAIGKX-UEUMJKGWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. |
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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 lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Tetracarboxylic acid or derivatives
- Naphthoquinone
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Naphthalene
- Aryl ketone
- Quinone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- 2-furanone
- Benzenoid
- Enol ester
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Dihydrofuran
- Enoate ester
- Lactone
- Carboxylic acid ester
- Ketone
- Cyclic ketone
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Carboxylic acid
- Enol
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | |
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Role | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Bisnorbadioquinone A,1TMS,isomer #1 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 5770.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TMS,isomer #2 | C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1 | 5773.3 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TMS,isomer #3 | C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1 | 5783.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TMS,isomer #4 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C1 | 5778.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TMS,isomer #5 | C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC(=O)C(=O)C4=CC=C(C5=C(O)/C(=C(/C(=O)O)C6=CC=C(O)C=C6)OC5=O)C=C34)=C2O)C=C1 | 5894.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TMS,isomer #6 | C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O)C=C6)OC5=O)C4=C3)=C2O)C=C1 | 5888.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #1 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 5676.8 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #10 | C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1 | 5760.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #11 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 5685.3 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #12 | C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5759.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #13 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C1 | 5749.9 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #14 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5750.4 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #15 | C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O[Si](C)(C)C)C=C6)OC5=O)C4=C3)=C2O)C=C1 | 5845.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #2 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 5649.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #3 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 5742.1 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #4 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 5667.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #5 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5742.8 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #6 | C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1 | 5694.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #7 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C1 | 5667.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #8 | C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1 | 5750.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TMS,isomer #9 | C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5749.7 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #1 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 5610.1 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #10 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 5658.3 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #11 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 5622.1 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #12 | C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1 | 5673.7 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #13 | C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5674.0 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #14 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C1 | 5656.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #15 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5660.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #16 | C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5745.8 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #17 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 5674.9 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #18 | C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5751.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #19 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1 | 5673.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #2 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 5663.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #20 | C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5740.0 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #3 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 5620.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #4 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5667.4 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #5 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 5647.8 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #6 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 5598.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #7 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5647.4 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #8 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C1 | 5659.7 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,3TMS,isomer #9 | C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C1 | 5732.0 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 6005.7 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1 | 6050.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1 | 6060.8 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C1 | 6011.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC(=O)C(=O)C4=CC=C(C5=C(O)/C(=C(/C(=O)O)C6=CC=C(O)C=C6)OC5=O)C=C34)=C2O)C=C1 | 6090.4 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,1TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O)C=C6)OC5=O)C4=C3)=C2O)C=C1 | 6086.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 6184.1 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #10 | CC(C)(C)[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C1 | 6231.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #11 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 6190.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #12 | CC(C)(C)[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 6230.0 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #13 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C1 | 6199.8 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #14 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 6202.2 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #15 | CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)OC5=O)C4=C3)=C2O)C=C1 | 6277.3 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C(C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 6142.5 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C1 | 6195.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1 | 6176.6 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 6197.3 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1 | 6222.8 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #7 | CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C(C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C1 | 6169.9 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #8 | CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C1 | 6223.4 | Semi standard non polar | 33892256 | Bisnorbadioquinone A,2TBDMS,isomer #9 | CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 6222.9 | Semi standard non polar | 33892256 |
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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 - Bisnorbadioquinone A GC-MS (Non-derivatized) - 70eV, Positive | splash10-01bc-0020905000-ef3327564f215b3e4123 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-10-17 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-10-17 | 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 - Bisnorbadioquinone A 10V, Positive-QTOF | splash10-0zfr-0100019000-4cf3f9ac34a8bc81635e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Positive-QTOF | splash10-0a4i-0001059000-15469fa05ec795319ec5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Positive-QTOF | splash10-004i-0920151000-691a09202ddf754893bb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 10V, Negative-QTOF | splash10-0a4j-0000019000-de03bc5d503f25cfa5f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Negative-QTOF | splash10-0a4i-0110198000-f7bfd4b23b2383833112 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Negative-QTOF | splash10-0bw9-0902271000-ba62879bd41cd6affe63 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 10V, Positive-QTOF | splash10-001i-0000009000-800a9586241adc1c0a80 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Positive-QTOF | splash10-052r-0400090000-6b2507a88b3581431c06 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Positive-QTOF | splash10-0600-0905563000-3d15c7fec7e865ff9a89 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 10V, Negative-QTOF | splash10-0bt9-0000079000-4180c94e9eb5a3d47b64 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Negative-QTOF | splash10-0a4j-0000049000-977308f8cab4ce409f84 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Negative-QTOF | splash10-06wa-0200290000-efda7fffa49830e707f2 | 2021-09-23 | Wishart Lab | View Spectrum |
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