Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 04:22:16 UTC |
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Updated at | 2022-09-07 04:22:16 UTC |
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NP-MRD ID | NP0243750 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-[(7-{5a,5b,8,8,10,11a,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}-2,3,4-trihydroxyoctyl)oxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol |
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Description | 4-Amino-5-[(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]-1-(hydroxymethyl)cyclopentane-1,2,3-triol 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 4-amino-5-[(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]-1-(hydroxymethyl)cyclopentane-1,2,3-triol. |
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Structure | CC(CCC(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CC(C)CC(C)(C)C3CCC12C InChI=1S/C42H75NO8/c1-23-19-37(3,4)29-15-18-41(8)31(39(29,6)20-23)12-11-30-38(5)16-13-25(26(38)14-17-40(30,41)7)24(2)9-10-27(45)33(47)28(46)21-51-36-32(43)34(48)35(49)42(36,50)22-44/h23-36,44-50H,9-22,43H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C42H75NO8 |
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Average Mass | 722.0610 Da |
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Monoisotopic Mass | 721.54927 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CC(C)CC(C)(C)C3CCC12C |
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InChI Identifier | InChI=1S/C42H75NO8/c1-23-19-37(3,4)29-15-18-41(8)31(39(29,6)20-23)12-11-30-38(5)16-13-25(26(38)14-17-40(30,41)7)24(2)9-10-27(45)33(47)28(46)21-51-36-32(43)34(48)35(49)42(36,50)22-44/h23-36,44-50H,9-22,43H2,1-8H3 |
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InChI Key | BROCRGCBAMKBLT-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 | - Sesquaterpenoid
- Bacteriohopane skeleton
- 27-hydroxysteroid
- 25-hydroxysteroid
- 24-hydroxysteroid
- Steroid
- Pentose monosaccharide
- Aminocyclitol
- Aminocyclitol or derivatives
- Monosaccharide
- Cyclopentanol
- Cyclitol or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 1,2-aminoalcohol
- Polyol
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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