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 21:58:46 UTC |
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Update Date | 2022-03-07 02:55:04 UTC |
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HMDB ID | HMDB0036803 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 6-O-Acetylaustroinulin |
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Description | 6-O-Acetylaustroinulin 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 small amount of articles have been published on 6-O-Acetylaustroinulin. |
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Structure | CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12 InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(26-15(3)23)19(24)22(16,7)25/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10- |
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Synonyms | Value | Source |
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6a-Acetoxy-12,14-labdadiene-7b,8b-diol | HMDB | Austroinulin 6-O-acetate | HMDB | 2,3-Dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl acetic acid | Generator |
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Chemical Formula | C22H36O4 |
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Average Molecular Weight | 364.5188 |
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Monoisotopic Molecular Weight | 364.26135964 |
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IUPAC Name | 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl acetate |
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Traditional Name | 2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-1-yl acetate |
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CAS Registry Number | 75207-46-4 |
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SMILES | CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12 |
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InChI Identifier | InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(26-15(3)23)19(24)22(16,7)25/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10- |
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InChI Key | COFSRJDBTTZNBZ-UVTDQMKNSA-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 | - Labdane diterpenoid
- Diterpenoid
- Cyclitol or derivatives
- Cyclic alcohol
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | 173 - 174 °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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6-O-Acetylaustroinulin,1TMS,isomer #1 | C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C | 2607.9 | Semi standard non polar | 33892256 | 6-O-Acetylaustroinulin,1TMS,isomer #2 | C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C | 2603.4 | Semi standard non polar | 33892256 | 6-O-Acetylaustroinulin,2TMS,isomer #1 | C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C | 2634.5 | Semi standard non polar | 33892256 | 6-O-Acetylaustroinulin,1TBDMS,isomer #1 | C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C | 2840.4 | Semi standard non polar | 33892256 | 6-O-Acetylaustroinulin,1TBDMS,isomer #2 | C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C(C)(C)C | 2822.8 | Semi standard non polar | 33892256 | 6-O-Acetylaustroinulin,2TBDMS,isomer #1 | C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C | 3081.4 | 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 - 6-O-Acetylaustroinulin GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-1290000000-e996d4abb8134bb9a989 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-O-Acetylaustroinulin GC-MS (2 TMS) - 70eV, Positive | splash10-00l6-4129700000-257509eefb7631963f15 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-O-Acetylaustroinulin 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 - 6-O-Acetylaustroinulin 10V, Positive-QTOF | splash10-014i-1009000000-6a3f7d44b58192312810 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Positive-QTOF | splash10-066r-9146000000-c1ce4c1745186ffc791f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Positive-QTOF | splash10-0udi-9132000000-66b447fe320c1e8acae8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 10V, Negative-QTOF | splash10-03di-2019000000-d3914c079dde0d2e4d1a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Negative-QTOF | splash10-0mb9-2009000000-52105940e1bd9653c07a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Negative-QTOF | splash10-0a4i-9034000000-95dafe9ecf428e43f26e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 10V, Negative-QTOF | splash10-03di-4029000000-a53c22d6e97c67175f74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Negative-QTOF | splash10-0a4i-9043000000-589950dbf42bbe267c43 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Negative-QTOF | splash10-066u-8091000000-306eb0d6cc916870f9e5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 10V, Positive-QTOF | splash10-000i-0093000000-4d97a40853c2e5d0345a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Positive-QTOF | splash10-000i-4793000000-93c2ec5db87c1ef01a04 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Positive-QTOF | splash10-0076-9200000000-618afca794e748e9906c | 2021-09-22 | Wishart Lab | View Spectrum |
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