Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:09 UTC |
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Update date | 2019-11-26 03:02:50 UTC |
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Primary ID | FDB008581 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | 157397-40-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C27H42O7 |
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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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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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Isomeric SMILES | CCOC1CC2C3=C(CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O)C=C1C=O)C(C)C |
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Average Molecular Weight | 478.6182 |
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Monoisotopic Molecular Weight | 478.293053698 |
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Classification |
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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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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Erinacine D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03gi-3311900000-f78706cd6424a399b7cd | Spectrum | Predicted GC-MS | Erinacine D, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0059-1421009000-5e3bb6fefe16cfde5304 | Spectrum | Predicted GC-MS | Erinacine D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Erinacine D, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004j-0009800000-01d5075d35d990e31af0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002b-0109000000-514e59c4ac9bbed7e2b3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v6s-3569100000-fc5faa17efb1a29f0a5e | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004j-1106900000-28199b0d6681f2ed3dbb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1239300000-c0b230194465e3205a07 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3029000000-4f36234ecf53b1fb72b2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-2d8b8dd8350f5cf26c9c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fba-2123900000-22210d2e063eb1335ac1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfv-7259500000-7ada49575b9ab98d1ecb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0009400000-95875da88a0427df2381 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003i-1295500000-6f1ec853187281e0f697 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07w9-9564000000-70bdb0afd1b09d550760 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8088616 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 9912965 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31896 |
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CRC / DFC (Dictionary of Food Compounds) ID | JHP07-T:DOD91-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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