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 17:46:17 UTC |
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Update Date | 2022-03-07 02:53:09 UTC |
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HMDB ID | HMDB0031896 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Erinacine D |
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Description | Erinacine D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Erinacine D. |
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Structure | CCOC1CC2C3=C(CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C27H42O7 |
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Average Molecular Weight | 478.6182 |
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Monoisotopic Molecular Weight | 478.293053698 |
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IUPAC Name | 9-ethoxy-3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde |
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Traditional Name | 9-ethoxy-1-isopropyl-3a,5a-dimethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]indene-8-carbaldehyde |
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CAS Registry Number | 157397-40-5 |
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SMILES | CCOC1CC2C3=C(CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C |
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InChI Identifier | InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3 |
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InChI Key | ZQHNREXELVXBCG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
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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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Secondary alcohol
- Acetal
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | |
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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 | 121 - 123 °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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Erinacine D,1TMS,isomer #1 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1C=O | 3725.5 | Semi standard non polar | 33892256 | Erinacine D,1TMS,isomer #2 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1C=O | 3695.0 | Semi standard non polar | 33892256 | Erinacine D,1TMS,isomer #3 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1C=O | 3676.8 | Semi standard non polar | 33892256 | Erinacine D,2TMS,isomer #1 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1C=O | 3684.9 | Semi standard non polar | 33892256 | Erinacine D,2TMS,isomer #2 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1C=O | 3653.1 | Semi standard non polar | 33892256 | Erinacine D,2TMS,isomer #3 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1C=O | 3660.0 | Semi standard non polar | 33892256 | Erinacine D,3TMS,isomer #1 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1C=O | 3657.6 | Semi standard non polar | 33892256 | Erinacine D,1TBDMS,isomer #1 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1C=O | 3944.7 | Semi standard non polar | 33892256 | Erinacine D,1TBDMS,isomer #2 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1C=O | 3918.0 | Semi standard non polar | 33892256 | Erinacine D,1TBDMS,isomer #3 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 3902.7 | Semi standard non polar | 33892256 | Erinacine D,2TBDMS,isomer #1 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1C=O | 4107.2 | Semi standard non polar | 33892256 | Erinacine D,2TBDMS,isomer #2 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 4092.4 | Semi standard non polar | 33892256 | Erinacine D,2TBDMS,isomer #3 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 4103.4 | Semi standard non polar | 33892256 | Erinacine D,3TBDMS,isomer #1 | CCOC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 4309.2 | 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 - Erinacine D GC-MS (Non-derivatized) - 70eV, Positive | splash10-03gi-3311900000-f78706cd6424a399b7cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine D GC-MS (3 TMS) - 70eV, Positive | splash10-0059-1421009000-5e3bb6fefe16cfde5304 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine D GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine D 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 - Erinacine D 10V, Positive-QTOF | splash10-004j-0009800000-01d5075d35d990e31af0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 20V, Positive-QTOF | splash10-002b-0109000000-514e59c4ac9bbed7e2b3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 40V, Positive-QTOF | splash10-0v6s-3569100000-fc5faa17efb1a29f0a5e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 10V, Negative-QTOF | splash10-004j-1106900000-28199b0d6681f2ed3dbb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 20V, Negative-QTOF | splash10-0002-1239300000-c0b230194465e3205a07 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 40V, Negative-QTOF | splash10-014i-3029000000-4f36234ecf53b1fb72b2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 10V, Negative-QTOF | splash10-004i-0000900000-2d8b8dd8350f5cf26c9c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 20V, Negative-QTOF | splash10-0fba-2123900000-22210d2e063eb1335ac1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 40V, Negative-QTOF | splash10-0zfv-7259500000-7ada49575b9ab98d1ecb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 10V, Positive-QTOF | splash10-002b-0009400000-95875da88a0427df2381 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 20V, Positive-QTOF | splash10-003i-1295500000-6f1ec853187281e0f697 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine D 40V, Positive-QTOF | splash10-07w9-9564000000-70bdb0afd1b09d550760 | 2021-09-22 | Wishart Lab | View Spectrum |
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