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 17:36:57 UTC |
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Update Date | 2022-03-07 02:52:33 UTC |
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HMDB ID | HMDB0030464 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Erythroskyrin |
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Description | Erythroskyrin belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on Erythroskyrin. |
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Structure | CC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O InChI=1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,29-30H,15H2,1-4H3/b6-5+,9-7+,10-8-,13-11+,14-12+ |
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Synonyms | Value | Source |
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Erythroskyrin (*sodium salt*) | HMDB | Erythroskyrine | HMDB |
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Chemical Formula | C26H33NO6 |
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Average Molecular Weight | 455.5433 |
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Monoisotopic Molecular Weight | 455.230787793 |
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IUPAC Name | 4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-1-methyl-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-one |
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Traditional Name | 4-hydroxy-3-[(2E,4E,6E,8Z,10E)-11-{3-hydroxy-5-methyl-hexahydrofuro[3,2-b]furan-2-yl}undeca-2,4,6,8,10-pentaenoyl]-5-isopropyl-1-methyl-5H-pyrrol-2-one |
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CAS Registry Number | 4987-27-3 |
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SMILES | CC(C)C1N(C)C(=O)C(C(=O)\C=C\C=C\C=C\C=C/C=C/C2OC3CC(C)OC3C2O)=C1O |
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InChI Identifier | InChI=1S/C26H33NO6/c1-16(2)22-24(30)21(26(31)27(22)4)18(28)13-11-9-7-5-6-8-10-12-14-19-23(29)25-20(33-19)15-17(3)32-25/h5-14,16-17,19-20,22-23,25,29-30H,15H2,1-4H3/b6-5+,9-7+,10-8-,13-11+,14-12+ |
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InChI Key | UIINQEVAMDOHAP-DWGJBWOZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Not Available |
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Direct Parent | Furofurans |
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Alternative Parents | |
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Substituents | - Furofuran
- Monosaccharide
- Acryloyl-group
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Tetrahydrofuran
- Tertiary carboxylic acid amide
- Pyrroline
- Carboxamide group
- Ketone
- Lactam
- Secondary alcohol
- Carboxylic acid derivative
- Dialkyl ether
- Enol
- Ether
- Oxacycle
- Azacycle
- Carbonyl group
- Organopnictogen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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 | Not Available |
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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 - 133 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Erythroskyrin,1TMS,isomer #1 | CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C)C2O1 | 3658.4 | Semi standard non polar | 33892256 | Erythroskyrin,1TMS,isomer #2 | CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C)C(C(C)C)N(C)C3=O)C(O)C2O1 | 3609.2 | Semi standard non polar | 33892256 | Erythroskyrin,2TMS,isomer #1 | CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C)C2O1 | 3607.4 | Semi standard non polar | 33892256 | Erythroskyrin,1TBDMS,isomer #1 | CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C(C)(C)C)C2O1 | 3874.1 | Semi standard non polar | 33892256 | Erythroskyrin,1TBDMS,isomer #2 | CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)N(C)C3=O)C(O)C2O1 | 3829.5 | Semi standard non polar | 33892256 | Erythroskyrin,2TBDMS,isomer #1 | CC1CC2OC(/C=C/C=C\C=C\C=C\C=C\C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)N(C)C3=O)C(O[Si](C)(C)C(C)(C)C)C2O1 | 4020.5 | 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 - Erythroskyrin GC-MS (Non-derivatized) - 70eV, Positive | splash10-08i0-9314300000-a60e187123ceeef2ab3b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythroskyrin GC-MS (2 TMS) - 70eV, Positive | splash10-053r-9302740000-dec92268250fe3078ebd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erythroskyrin 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 - Erythroskyrin 10V, Positive-QTOF | splash10-0a4i-0121900000-c1cb69cc80d7d5e2c092 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Positive-QTOF | splash10-0a59-0593300000-975a6920db9da23aadf3 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Positive-QTOF | splash10-004r-9525300000-b299d22256b7648ecdfe | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 10V, Negative-QTOF | splash10-0udi-1900600000-3ac068131e194ef477ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Negative-QTOF | splash10-0udi-1901200000-86323f3370c189b8e5e8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Negative-QTOF | splash10-053r-9100000000-78c68deec0f0a5ade682 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 10V, Negative-QTOF | splash10-0udi-0300900000-8c78537a991a414cf861 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Negative-QTOF | splash10-0uea-1517900000-fd4cfd968e95c09a0b6d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Negative-QTOF | splash10-01ox-9888100000-e198a8548061e21cda55 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 10V, Positive-QTOF | splash10-0a4i-0002900000-0dfed757f1e6cc81a4f9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 20V, Positive-QTOF | splash10-0a4i-8889600000-6df731064b4ce096e918 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erythroskyrin 40V, Positive-QTOF | splash10-05gi-1950000000-67274d589f1e83d79659 | 2021-09-24 | Wishart Lab | View Spectrum |
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