Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:47:03 UTC |
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Update Date | 2022-03-07 02:53:12 UTC |
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HMDB ID | HMDB0031990 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pitheduloside K |
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Description | Pitheduloside K belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Pitheduloside K. |
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Structure | CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66) |
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Synonyms | Value | Source |
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10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | HMDB |
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Chemical Formula | C52H84O22 |
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Average Molecular Weight | 1061.2102 |
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Monoisotopic Molecular Weight | 1060.545424372 |
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IUPAC Name | 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
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Traditional Name | 10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
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CAS Registry Number | 200127-83-9 |
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SMILES | CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O |
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InChI Identifier | InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66) |
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InChI Key | AZFFBGWLLZUTDW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. |
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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 | Terpene glycosides |
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Direct Parent | Triterpene saponins |
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Alternative Parents | |
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Substituents | - Triterpene saponin
- Triterpenoid
- Oligosaccharide
- Fatty acyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Fatty acyl
- Hydroxy acid
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Acetal
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Carboxylic acid
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 200 - 202 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 10V, Positive-QTOF | splash10-08pl-8200900266-fb6a9a6a6af68beac960 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 20V, Positive-QTOF | splash10-0cl0-0100901532-48f393a4d21f34ac8c92 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 40V, Positive-QTOF | splash10-030r-1300900511-9a6bea3a68a6f9512950 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 10V, Negative-QTOF | splash10-0pkd-9830400134-c1542212032672916486 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 20V, Negative-QTOF | splash10-0h5e-3910400021-f831cd1e22036c111e40 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 40V, Negative-QTOF | splash10-00bd-6900600100-70bb8d4754a0c5fb9118 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 10V, Positive-QTOF | splash10-08fr-9000400600-5ef609ee859c701223cf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 20V, Positive-QTOF | splash10-08i0-8504900504-e25d71e865deec173fc7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 40V, Positive-QTOF | splash10-08gr-2904100234-4f7d3097c7784dc5ca14 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 10V, Negative-QTOF | splash10-0a4i-9000000013-fa269116c3dd3dca220c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 20V, Negative-QTOF | splash10-0a5j-8400000139-f843df9813f3258e4e3b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pitheduloside K 40V, Negative-QTOF | splash10-05ng-9300003333-28942c658de7c60eacb3 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
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