Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 12:28:09 UTC |
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Update Date | 2021-09-24 12:28:09 UTC |
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HMDB ID | HMDB0304794 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 7,11-Dioxolanost-8-en-3-yl acetate |
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Description | 2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl acetate. |
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Structure | CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3 |
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Synonyms | Value | Source |
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2,6,6,11,15-Pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl acetic acid | Generator | 7,11-Dioxolanost-8-en-3-yl acetic acid | Generator |
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Chemical Formula | C32H50O4 |
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Average Molecular Weight | 498.748 |
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Monoisotopic Molecular Weight | 498.37091009 |
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IUPAC Name | 2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate |
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Traditional Name | 2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O |
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InChI Identifier | InChI=1S/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3 |
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InChI Key | MMVITYGCRCBTDU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid ester
- 11-oxosteroid
- Oxosteroid
- 7-oxosteroid
- Steroid
- Cyclohexenone
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- 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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Not Available | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C | 3514.0 | Semi standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C | 3411.4 | Standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C | 3668.6 | Standard polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #2 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O | 3588.4 | Semi standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #2 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O | 3406.1 | Standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TMS,isomer #2 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O | 3668.5 | Standard polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,2TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C | 3346.1 | Semi standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,2TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C | 3428.0 | Standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,2TMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C | 3709.1 | Standard polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C | 3761.7 | Semi standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C | 3603.0 | Standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(=O)CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C | 3779.6 | Standard polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #2 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O | 3821.9 | Semi standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #2 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O | 3596.3 | Standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,1TBDMS,isomer #2 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)CC3=O | 3777.2 | Standard polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,2TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C | 3778.8 | Semi standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,2TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C | 3768.3 | Standard non polar | 33892256 | 7,11-Dioxolanost-8-en-3-yl acetate,2TBDMS,isomer #1 | CC(=O)OC1CCC2(C)C3=C(C(O[Si](C)(C)C(C)(C)C)=CC2C1(C)C)C1(C)CCC(C(C)CCCC(C)C)C1(C)C=C3O[Si](C)(C)C(C)(C)C | 3880.6 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Positive-QTOF | splash10-052b-0000900000-2302e938b7389ef80765 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Positive-QTOF | splash10-0ads-1002900000-6715a9645d22f90925b0 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Positive-QTOF | splash10-00ba-8342900000-4e8122b62b4d303947b4 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Negative-QTOF | splash10-052b-0000900000-7cedd3a59763e93b237c | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Negative-QTOF | splash10-0a4i-2000900000-621fea1bae50d6bae64b | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Negative-QTOF | splash10-0a4u-5010900000-0bcd7e90e075864c7c0d | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Positive-QTOF | splash10-000b-9106800000-5e975fb5553e85c3d2a9 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Positive-QTOF | splash10-0aor-9003100000-1b71cf9715880473ed6d | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Positive-QTOF | splash10-052f-9106000000-24b3764bca9cdde04a7c | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 10V, Negative-QTOF | splash10-052b-8000900000-cda26d475bce243130bf | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 20V, Negative-QTOF | splash10-0a4i-9000200000-5523ea838adec1aed592 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7,11-Dioxolanost-8-en-3-yl acetate 40V, Negative-QTOF | splash10-052b-4000900000-8e571999b69ea76f0d99 | 2021-10-22 | Wishart Lab | View Spectrum |
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