Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 23:05:16 UTC |
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Updated at | 2022-09-07 23:05:16 UTC |
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NP-MRD ID | NP0257837 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[(7-{5a,5b,8,8,10,11a,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one |
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Description | 3-[(7-{1,2,9,14,16,18,18-Heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]Octan-7-one belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. Based on a literature review very few articles have been published on 3-[(7-{1,2,9,14,16,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]Octan-7-one. |
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Structure | CC(CCC(O)C(O)C(O)COC1OC2C(O)C(OC2=O)C1O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CC(C)CC(C)(C)C3CCC12C InChI=1S/C42H70O9/c1-22-19-38(3,4)28-15-18-42(8)30(40(28,6)20-22)12-11-29-39(5)16-13-24(25(39)14-17-41(29,42)7)23(2)9-10-26(43)31(45)27(44)21-49-37-33(47)34-32(46)35(51-37)36(48)50-34/h22-35,37,43-47H,9-21H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C42H70O9 |
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Average Mass | 719.0130 Da |
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Monoisotopic Mass | 718.50198 Da |
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IUPAC Name | 3-[(7-{1,2,9,14,16,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one |
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Traditional Name | 3-[(7-{1,2,9,14,16,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl}-2,3,4-trihydroxyoctyl)oxy]-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-7-one |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(O)C(O)C(O)COC1OC2C(O)C(OC2=O)C1O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CC(C)CC(C)(C)C3CCC12C |
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InChI Identifier | InChI=1S/C42H70O9/c1-22-19-38(3,4)28-15-18-42(8)30(40(28,6)20-22)12-11-29-39(5)16-13-24(25(39)14-17-41(29,42)7)23(2)9-10-26(43)31(45)27(44)21-49-37-33(47)34-32(46)35(51-37)36(48)50-34/h22-35,37,43-47H,9-21H2,1-8H3 |
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InChI Key | LZFNRZGVNTWMJB-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. |
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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 | Hopanoids |
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Direct Parent | Bacteriohopanoids |
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Alternative Parents | |
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Substituents | - Bacteriohopane skeleton
- Sesquaterpenoid
- 27-hydroxysteroid
- 25-hydroxysteroid
- 24-hydroxysteroid
- Steroid
- Terpene lactone
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- 1,4-dioxepane
- Dioxepane
- Monosaccharide
- Gamma butyrolactone
- Fatty acyl
- Oxane
- Tetrahydrofuran
- Lactone
- Secondary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- 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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