Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 11:43:26 UTC |
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Updated at | 2022-09-07 11:43:26 UTC |
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NP-MRD ID | NP0249224 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,4r,5ar,5br,7s,11ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysene-4,7-diol |
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Description | Hopane-6alpha,16alpha,22-triol, also known as hopane-6α,16α,22-triol, belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). (3s,4r,5ar,5br,7s,11ar,13br)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-hexadecahydrocyclopenta[a]chrysene-4,7-diol is found in Parmotrema sancti-angelii. Based on a literature review very few articles have been published on Hopane-6alpha,16alpha,22-triol. |
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Structure | CC(C)(O)[C@H]1CC[C@@]2(C)C1[C@H](O)C[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3[C@@H](O)C[C@@]12C InChI=1S/C30H52O3/c1-25(2)13-9-14-28(6)22-11-10-21-27(5)15-12-18(26(3,4)33)23(27)19(31)16-29(21,7)30(22,8)17-20(32)24(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21?,22?,23?,24?,27+,28+,29+,30+/m0/s1 |
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Synonyms | Value | Source |
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Hopane-6a,16a,22-triol | Generator | Hopane-6α,16α,22-triol | Generator |
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Chemical Formula | C30H52O3 |
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Average Mass | 460.7430 Da |
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Monoisotopic Mass | 460.39165 Da |
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IUPAC Name | (1R,2R,4R,6S,9R,14R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-4,20-diol |
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Traditional Name | (1R,2R,4R,6S,9R,14R,20S)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-4,20-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)[C@H]1CC[C@@]2(C)C1[C@H](O)C[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3[C@@H](O)C[C@@]12C |
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InChI Identifier | InChI=1S/C30H52O3/c1-25(2)13-9-14-28(6)22-11-10-21-27(5)15-12-18(26(3,4)33)23(27)19(31)16-29(21,7)30(22,8)17-20(32)24(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21?,22?,23?,24?,27+,28+,29+,30+/m0/s1 |
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InChI Key | CMCOTUOUAOOHNL-MNQFFLFYSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). |
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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 | Hopanoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Hopane-skeleton
- 20-hydroxysteroid
- Hydroxysteroid
- 2-hydroxysteroid
- 12-hydroxysteroid
- Steroid
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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