Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:49:28 UTC |
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Update Date | 2022-03-07 02:56:32 UTC |
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HMDB ID | HMDB0040291 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Erinacine A |
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Description | Erinacine A 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 A. |
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Structure | CC(C)C1=C2C3=CC=C(CC(OC4OCC(O)C(O)C4O)C3(C)CCC2(C)CC1)C=O InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3 |
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Synonyms | Value | Source |
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Erinacine a | MeSH |
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Chemical Formula | C25H36O6 |
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Average Molecular Weight | 432.5497 |
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Monoisotopic Molecular Weight | 432.251188884 |
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IUPAC Name | 3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,7H-cyclohepta[e]indene-8-carbaldehyde |
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Traditional Name | 1-isopropyl-3a,5a-dimethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,4H,5H,6H,7H-cyclohepta[e]indene-8-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1=C2C3=CC=C(CC(OC4OCC(O)C(O)C4O)C3(C)CCC2(C)CC1)C=O |
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InChI Identifier | InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3 |
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InChI Key | LPPCHLAEVDUIIW-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
- Oxane
- Monosaccharide
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aldehyde
- 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 | 74 - 76 °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 A,1TMS,isomer #1 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C)C(O)C4O)C3(C)CCC2(C)CC1 | 3436.3 | Semi standard non polar | 33892256 | Erinacine A,1TMS,isomer #2 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O)C(O[Si](C)(C)C)C4O)C3(C)CCC2(C)CC1 | 3418.8 | Semi standard non polar | 33892256 | Erinacine A,1TMS,isomer #3 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O)C(O)C4O[Si](C)(C)C)C3(C)CCC2(C)CC1 | 3390.9 | Semi standard non polar | 33892256 | Erinacine A,2TMS,isomer #1 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C3(C)CCC2(C)CC1 | 3380.9 | Semi standard non polar | 33892256 | Erinacine A,2TMS,isomer #2 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C3(C)CCC2(C)CC1 | 3370.7 | Semi standard non polar | 33892256 | Erinacine A,2TMS,isomer #3 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3(C)CCC2(C)CC1 | 3368.6 | Semi standard non polar | 33892256 | Erinacine A,3TMS,isomer #1 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C3(C)CCC2(C)CC1 | 3353.6 | Semi standard non polar | 33892256 | Erinacine A,1TBDMS,isomer #1 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O)C3(C)CCC2(C)CC1 | 3664.2 | Semi standard non polar | 33892256 | Erinacine A,1TBDMS,isomer #2 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O)C3(C)CCC2(C)CC1 | 3631.9 | Semi standard non polar | 33892256 | Erinacine A,1TBDMS,isomer #3 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O)C(O)C4O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1 | 3612.7 | Semi standard non polar | 33892256 | Erinacine A,2TBDMS,isomer #1 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C3(C)CCC2(C)CC1 | 3817.6 | Semi standard non polar | 33892256 | Erinacine A,2TBDMS,isomer #2 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1 | 3803.9 | Semi standard non polar | 33892256 | Erinacine A,2TBDMS,isomer #3 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1 | 3802.4 | Semi standard non polar | 33892256 | Erinacine A,3TBDMS,isomer #1 | CC(C)C1=C2C3=CC=C(C=O)CC(OC4OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C3(C)CCC2(C)CC1 | 4030.1 | 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 A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0159-5124900000-8891ee6338673389f85a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine A GC-MS (3 TMS) - 70eV, Positive | splash10-001i-1141019000-9f63173b4a4959b44e38 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine A 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 A 10V, Positive-QTOF | splash10-0f89-0077900000-ab6a7a62e33e345b3482 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 20V, Positive-QTOF | splash10-0f89-1396000000-ea789f9cd7be62b45066 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 40V, Positive-QTOF | splash10-0uk9-3491000000-5c56c2636cdabcb632ed | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 10V, Negative-QTOF | splash10-001j-2170900000-389b06f611a7301a2944 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 20V, Negative-QTOF | splash10-007k-0190200000-7929982da9e2cac3216c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 40V, Negative-QTOF | splash10-00xr-2090000000-1007fd347a5d6e23dd16 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 10V, Positive-QTOF | splash10-0udi-0079100000-3d8af979c1d8681820e4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 20V, Positive-QTOF | splash10-001i-1290100000-bd86375054b32bcc5519 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 40V, Positive-QTOF | splash10-0079-5930000000-63196de7cc19484780a3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 10V, Negative-QTOF | splash10-001i-0101900000-dcea4140a12b0bfc27cd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 20V, Negative-QTOF | splash10-001j-7492300000-17dcdca28e4b1ea317d9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine A 40V, Negative-QTOF | splash10-052f-9182100000-b2ae4934d9137a9e8478 | 2021-09-24 | Wishart Lab | View Spectrum |
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