Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:34:50 UTC |
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Updated at | 2022-09-12 16:34:51 UTC |
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NP-MRD ID | NP0330834 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[7-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol |
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Description | 2-{[20-({3,5-Dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-17-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-4-yl]oxy}oxane-3,4,5-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). 2-{[7-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]-hexadecahydrocyclopenta[a]chrysen-4-yl]oxy}oxane-3,4,5-triol is found in Polycarpon succulentum. 2-{[20-({3,5-Dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-17-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-4-yl]oxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)(O)C1CCC2(C)C1C(CC1(C)C2CCC2C3(C)CCC(OC4OCC(O)C(O)C4O)C(C)(C)C3C(CC12C)OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O)OC1OCC(O)C(O)C1O InChI=1S/C50H84O20/c1-45(2)30(69-42-36(59)33(56)23(52)18-64-42)12-14-48(6)29-10-9-28-47(5)13-11-21(46(3,4)62)31(47)26(67-41-35(58)32(55)22(51)17-63-41)15-49(28,7)50(29,8)16-27(40(45)48)68-44-38(61)39(25(54)20-66-44)70-43-37(60)34(57)24(53)19-65-43/h21-44,51-62H,9-20H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C50H84O20 |
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Average Mass | 1005.2020 Da |
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Monoisotopic Mass | 1004.55560 Da |
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IUPAC Name | 2-{[20-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl]oxy}oxane-3,4,5-triol |
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Traditional Name | 2-{[20-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl]oxy}oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)C1CCC2(C)C1C(CC1(C)C2CCC2C3(C)CCC(OC4OCC(O)C(O)C4O)C(C)(C)C3C(CC12C)OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O)OC1OCC(O)C(O)C1O |
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InChI Identifier | InChI=1S/C50H84O20/c1-45(2)30(69-42-36(59)33(56)23(52)18-64-42)12-14-48(6)29-10-9-28-47(5)13-11-21(46(3,4)62)31(47)26(67-41-35(58)32(55)22(51)17-63-41)15-49(28,7)50(29,8)16-27(40(45)48)68-44-38(61)39(25(54)20-66-44)70-43-37(60)34(57)24(53)19-65-43/h21-44,51-62H,9-20H2,1-8H3 |
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InChI Key | LRYNBNQDQFLUMM-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 | |
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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 | - Hopane-skeleton
- Triterpenoid
- 20-hydroxysteroid
- Hydroxysteroid
- Steroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- 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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