| Record Information |
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| Version | 2.0 |
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| Created at | 2021-06-19 23:35:42 UTC |
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| Updated at | 2021-06-30 00:02:22 UTC |
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| NP-MRD ID | NP0032901 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | tubocapsenolide F |
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| Provided By | JEOL Database |
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| Description | Tubocapsenolide F belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. tubocapsenolide F is found in Tubocapsicum anomalum. tubocapsenolide F was first documented in 2007 (Hsieh, P. -W., et al.). Based on a literature review very few articles have been published on tubocapsenolide F. |
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| Structure | [H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]2(O[H])[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]32C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C(C([H])([H])[H])C1([H])[H])C([H])([H])[H] InChI=1S/C28H38O7/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24(32)28(34)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-32,34H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24+,26+,27+,28-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H38O7 |
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| Average Mass | 486.6050 Da |
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| Monoisotopic Mass | 486.26175 Da |
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| IUPAC Name | (6R)-3,4-dimethyl-6-[(1S)-1-[(1S,2R,6S,7S,8S,10R,13R,14S)-6,7,8,13-tetrahydroxy-2,14-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,11(15)-dien-14-yl]ethyl]-5,6-dihydro-2H-pyran-2-one |
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| Traditional Name | (6R)-3,4-dimethyl-6-[(1S)-1-[(1S,2R,6S,7S,8S,10R,13R,14S)-6,7,8,13-tetrahydroxy-2,14-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,11(15)-dien-14-yl]ethyl]-5,6-dihydropyran-2-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])C([H])([H])[C@@]3([H])[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]2(O[H])[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]32C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)C(=C(C([H])([H])[H])C1([H])[H])C([H])([H])[H] |
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| InChI Identifier | InChI=1S/C28H38O7/c1-13-10-20(35-25(33)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24(32)28(34)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-32,34H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24+,26+,27+,28-/m1/s1 |
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| InChI Key | DLOSDWJCKFQGFI-GENQPQHJSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Tubocapsicum anomalum | JEOL database | - Hsieh, P. -W., et al, J. Nat. Prod. 70, 747 (2007)
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Steroids and steroid derivatives |
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| Sub Class | Steroid lactones |
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| Direct Parent | Steroid lactones |
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| Alternative Parents | |
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| Substituents | - Steroid lactone
- 4-hydroxysteroid
- 6-hydroxysteroid
- 5-hydroxysteroid
- Hydroxysteroid
- 1-oxosteroid
- Oxosteroid
- 16-alpha-hydroxysteroid
- 16-hydroxysteroid
- Dihydropyranone
- Cyclohexenone
- Pyran
- Tertiary alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic alcohol
- Carboxylic acid ester
- Lactone
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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