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 23:15:33 UTC |
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Update Date | 2022-03-07 02:55:35 UTC |
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HMDB ID | HMDB0037985 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyananin |
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Description | Cyananin belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Cyananin has been detected, but not quantified in, potatos (Solanum tuberosum). This could make cyananin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyananin. |
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Structure | OC1(CC(=O)C2=CC(=CC=C2)[N+]([O-])=O)C(=O)NC2=C(Cl)C=C(Cl)C=C12 InChI=1S/C16H10Cl2N2O5/c17-9-5-11-14(12(18)6-9)19-15(22)16(11,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22) |
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Synonyms | Not Available |
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Chemical Formula | C16H10Cl2N2O5 |
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Average Molecular Weight | 381.167 |
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Monoisotopic Molecular Weight | 379.996676854 |
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IUPAC Name | 5,7-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-2,3-dihydro-1H-indol-2-one |
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Traditional Name | 5,7-dichloro-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one |
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CAS Registry Number | Not Available |
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SMILES | OC1(CC(=O)C2=CC(=CC=C2)[N+]([O-])=O)C(=O)NC2=C(Cl)C=C(Cl)C=C12 |
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InChI Identifier | InChI=1S/C16H10Cl2N2O5/c17-9-5-11-14(12(18)6-9)19-15(22)16(11,23)7-13(21)8-2-1-3-10(4-8)20(24)25/h1-6,23H,7H2,(H,19,22) |
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InChI Key | CGVKNDAEXKLQAY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavonoid glycosides |
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Direct Parent | Anthocyanidin-3-O-glycosides |
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Alternative Parents | |
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Substituents | - Anthocyanidin-4p-o-glycoside
- Anthocyanidin-3-o-glycoside
- Flavonoid-3-o-glycoside
- Hydroxyflavonoid
- 3'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Anthocyanidin
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Acetal
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Organic cation
- 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 | Not Available |
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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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Cyananin,1TMS,isomer #1 | C[Si](C)(C)OC1(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C(=O)NC2=C(Cl)C=C(Cl)C=C21 | 3204.2 | Semi standard non polar | 33892256 | Cyananin,1TMS,isomer #2 | C[Si](C)(C)N1C(=O)C(O)(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C2=CC(Cl)=CC(Cl)=C21 | 3182.7 | Semi standard non polar | 33892256 | Cyananin,2TMS,isomer #1 | C[Si](C)(C)OC1(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C(=O)N([Si](C)(C)C)C2=C(Cl)C=C(Cl)C=C21 | 3191.6 | Semi standard non polar | 33892256 | Cyananin,2TMS,isomer #1 | C[Si](C)(C)OC1(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C(=O)N([Si](C)(C)C)C2=C(Cl)C=C(Cl)C=C21 | 3030.8 | Standard non polar | 33892256 | Cyananin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C(=O)NC2=C(Cl)C=C(Cl)C=C21 | 3452.5 | Semi standard non polar | 33892256 | Cyananin,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C(=O)C(O)(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C2=CC(Cl)=CC(Cl)=C21 | 3500.5 | Semi standard non polar | 33892256 | Cyananin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=C(Cl)C=C(Cl)C=C21 | 3732.1 | Semi standard non polar | 33892256 | Cyananin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1(CC(=O)C2=CC=CC([N+](=O)[O-])=C2)C(=O)N([Si](C)(C)C(C)(C)C)C2=C(Cl)C=C(Cl)C=C21 | 3478.8 | 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 - Cyananin GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-1922000000-3b7552abe4276cafa4fc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyananin GC-MS (1 TMS) - 70eV, Positive | splash10-022i-9131100000-d4af747564439f076ea3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyananin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyananin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - Cyananin 10V, Positive-QTOF | splash10-001i-0009000000-1c2dfbf3317b42f856ee | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 20V, Positive-QTOF | splash10-001i-0009000000-80d89f244fb0e9f3410f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 40V, Positive-QTOF | splash10-01ox-1900000000-c99547100f92b5e63ee3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 10V, Negative-QTOF | splash10-004i-0009000000-75d794107bcf572763f5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 20V, Negative-QTOF | splash10-004i-2009000000-ce019fa827ca87584f6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 40V, Negative-QTOF | splash10-0006-9101000000-408c1e7403b1c668825b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 10V, Negative-QTOF | splash10-01t9-0089000000-cdb945325560044dcaf4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 20V, Negative-QTOF | splash10-03di-0093000000-5ff6f4178b3c7789fb57 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 40V, Negative-QTOF | splash10-03dr-1491000000-0632dfa75f7e4f0b80a2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 10V, Positive-QTOF | splash10-001i-0009000000-3a11d2c112304696457a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 20V, Positive-QTOF | splash10-001i-0009000000-f202076ec81c2de154b2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyananin 40V, Positive-QTOF | splash10-00kr-2943000000-d6f063370f9dbe61515d | 2021-09-24 | Wishart Lab | View Spectrum |
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