| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 17:44:41 UTC |
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| Updated at | 2022-04-28 17:44:41 UTC |
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| NP-MRD ID | NP0072393 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (-)-Sublanceoside H2 |
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| Description | (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-14-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Sublanceoside H2 is found in Cynanchum sublanceolatum and Vincetoxicum sublanceolatum. Based on a literature review very few articles have been published on (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-14-one. |
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| Structure | CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4[C@H](CCC5=CO[C@@]6(C)OC[C@@H](OC4=O)[C@@H]56)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1 InChI=1S/C48H74O20/c1-21-42(66-36-15-31(56-7)43(22(2)61-36)67-37-16-32(57-8)44(23(3)62-37)68-46-41(53)40(52)39(51)33(18-49)65-46)30(55-6)14-35(60-21)63-29-13-25-10-11-26-27(47(25,4)17-28(29)50)12-9-24-19-58-48(5)38(24)34(20-59-48)64-45(26)54/h10,19,21-23,26-44,46,49-53H,9,11-18,20H2,1-8H3/t21-,22-,23+,26-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44+,46+,47+,48+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C48H74O20 |
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| Average Mass | 971.1000 Da |
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| Monoisotopic Mass | 970.47734 Da |
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| IUPAC Name | (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one |
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| Traditional Name | (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one |
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| CAS Registry Number | Not Available |
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| SMILES | CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4[C@H](CCC5=CO[C@@]6(C)OC[C@@H](OC4=O)[C@@H]56)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1 |
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| InChI Identifier | InChI=1S/C48H74O20/c1-21-42(66-36-15-31(56-7)43(22(2)61-36)67-37-16-32(57-8)44(23(3)62-37)68-46-41(53)40(52)39(51)33(18-49)65-46)30(55-6)14-35(60-21)63-29-13-25-10-11-26-27(47(25,4)17-28(29)50)12-9-24-19-58-48(5)38(24)34(20-59-48)64-45(26)54/h10,19,21-23,26-44,46,49-53H,9,11-18,20H2,1-8H3/t21-,22-,23+,26-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44+,46+,47+,48+/m1/s1 |
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| InChI Key | GZPAIOJUUWWJCN-LLIQGELZSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Oligosaccharides |
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| Alternative Parents | |
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| Substituents | - Oligosaccharide
- O-glycosyl compound
- Glycosyl compound
- Furofuran
- Ketal
- Oxane
- Tetrahydrofuran
- Dihydrofuran
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Acetal
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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| 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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