Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 02:21:41 UTC |
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Updated at | 2022-09-02 02:21:41 UTC |
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NP-MRD ID | NP0146876 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5s)-5-(2-{[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol |
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Description | 29(Alpha-l-arabinofuranosyloxy)-5alpha-stigmastane-3beta,6alpha,8,15alpha,16beta-pentaol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (1r,2r,3r,3as,3bs,5s,5as,7s,9as,9br,11ar)-1-[(2r,5s)-5-(2-{[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,7-pentol is found in Patiria pectinifera. Based on a literature review very few articles have been published on 29(alpha-l-arabinofuranosyloxy)-5alpha-stigmastane-3beta,6alpha,8,15alpha,16beta-pentaol. |
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Structure | CC(C)[C@H](CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@@]21O InChI=1S/C34H60O10/c1-17(2)19(10-13-43-31-29(41)26(38)23(16-35)44-31)7-6-18(3)25-27(39)28(40)30-33(25,5)12-9-24-32(4)11-8-20(36)14-21(32)22(37)15-34(24,30)42/h17-31,35-42H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+/m1/s1 |
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Synonyms | Value | Source |
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29(a-L-Arabinofuranosyloxy)-5a-stigmastane-3b,6a,8,15a,16b-pentaol | Generator | 29(Α-L-arabinofuranosyloxy)-5α-stigmastane-3β,6α,8,15α,16β-pentaol | Generator |
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Chemical Formula | C34H60O10 |
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Average Mass | 628.8440 Da |
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Monoisotopic Mass | 628.41865 Da |
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IUPAC Name | (1R,2S,5S,7S,8S,10S,11S,12R,13R,14R,15R)-14-[(2R,5S)-5-(2-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12,13-pentol |
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Traditional Name | (1R,2S,5S,7S,8S,10S,11S,12R,13R,14R,15R)-14-[(2R,5S)-5-(2-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}ethyl)-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,8,10,12,13-pentol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H](CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@H]3[C@@H](O)C[C@@]21O |
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InChI Identifier | InChI=1S/C34H60O10/c1-17(2)19(10-13-43-31-29(41)26(38)23(16-35)44-31)7-6-18(3)25-27(39)28(40)30-33(25,5)12-9-24-32(4)11-8-20(36)14-21(32)22(37)15-34(24,30)42/h17-31,35-42H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+/m1/s1 |
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InChI Key | ZCTALIWQSFXKKB-XSLGTMSISA-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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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 | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Stigmastane-skeleton
- Triterpenoid
- 3-hydroxysteroid
- 6-hydroxysteroid
- 15-hydroxysteroid
- Hydroxysteroid
- 3-beta-hydroxysteroid
- 16-hydroxysteroid
- 16-beta-hydroxysteroid
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Pentose monosaccharide
- Fatty acyl
- Monosaccharide
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Organooxygen 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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