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 17:47:02 UTC |
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Update Date | 2022-03-07 02:53:12 UTC |
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HMDB ID | HMDB0031987 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sulforhodamine B |
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Description | Sulforhodamine B belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Sulforhodamine B. |
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Structure | CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) |
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Synonyms | Value | Source |
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Sulphorhodamine b | Generator | 3,6-Bis(diethylamino)-9-(2,4-disulfophenyl)xanthylium hydroxide inner salt, 9ci | HMDB | 3520-42-1 (SODIUM salt) | HMDB | C.I. 45100 | HMDB | C.I. acid red 52 | HMDB | FOOD Color red no. 106 | HMDB | FOOD Red 106 | HMDB | Kayaku acid rhodamine BH | HMDB | Kiton rhodamine b | HMDB | Lissamine rhodamine b | HMDB | Sulforhodamine b, acid form | HMDB | [6-(diethylamino)-9-(2,4-Disulfophenyl)-3H-xanthen-3-ylidene]diethylammonium, 8ci | HMDB | Acid red | MeSH, HMDB | Lissamine rhodamine b, sodium salt | MeSH, HMDB | Acid red, isoxanthene | MeSH, HMDB | erio acid red | MeSH, HMDB | Caries check | MeSH, HMDB | Kiton red S | MeSH, HMDB | Sulforodamine b | MeSH, HMDB | 3,6-Bis(diethylamino)-9-(4-sulphO-2-sulphonatophenyl)-10λ⁴-xanthen-10-ylium | Generator | Sulforhodamine b | MeSH |
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Chemical Formula | C27H30N2O7S2 |
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Average Molecular Weight | 558.666 |
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Monoisotopic Molecular Weight | 558.149442704 |
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IUPAC Name | 2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-5-sulfobenzene-1-sulfonate |
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Traditional Name | sulforhodamine B |
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CAS Registry Number | 2609-88-3 |
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SMILES | CCN(CC)C1=CC2=C(C=C1)C(C1=CC=C(C=C1S([O-])(=O)=O)S(O)(=O)=O)=C1C=CC(C=C1O2)=[N+](CC)CC |
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InChI Identifier | InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35) |
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InChI Key | IOOMXAQUNPWDLL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthenes |
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Alternative Parents | |
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Substituents | - Xanthene
- Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Monocyclic benzene moiety
- Benzenoid
- Secondary ketimine
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Heteroaromatic compound
- Tertiary amine
- Oxacycle
- Organopnictogen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organosulfur compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic zwitterion
- 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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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 | |
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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 - Sulforhodamine B GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-0100960000-5c21ae393cbe1920cc91 | 2017-09-01 | 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 - Sulforhodamine B 10V, Positive-QTOF | splash10-0a4i-0000090000-99b0dee57d244b89479e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Positive-QTOF | splash10-0a4i-0000090000-b0132be17b64ed0b6dc0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Positive-QTOF | splash10-004i-0002900000-0e36b655dc38b82a845c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 10V, Negative-QTOF | splash10-0a4i-0000090000-9c6b9b74546d166d499d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Negative-QTOF | splash10-0a4i-1000090000-3f74c2ce0806a211ab7a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Negative-QTOF | splash10-001l-9000020000-89cc774b98ea6699de3a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 10V, Negative-QTOF | splash10-0a4i-0000090000-429ef03f1d84ed3bf650 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Negative-QTOF | splash10-0002-0000960000-0898205f4730c8e9981f | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Negative-QTOF | splash10-001i-3100930000-2dd7635ebf884bfabd5c | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 10V, Positive-QTOF | splash10-0a4i-0000090000-57304a8bcbf1109b567b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 20V, Positive-QTOF | splash10-0a4i-0000090000-2eebea61fe7dcf7cdac9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sulforhodamine B 40V, Positive-QTOF | splash10-1000-0003970000-8a24b2610ab9d137076b | 2021-09-25 | Wishart Lab | View Spectrum |
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