Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 22:06:17 UTC |
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Updated at | 2021-06-29 23:59:06 UTC |
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NP-MRD ID | NP0030861 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 8-O-tigloyldiderroside |
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Provided By | JEOL Database |
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Description | Gonocaryoside E belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 8-O-tigloyldiderroside is found in Andreadoxa flava, Calycophyllum spruceanum, Dictyoloma vandellianum, Gonocaryum calleryanum , Myrtopsis microcarpa, Neoraputia paraensis and Teclea nobilis . It was first documented in 2003 (Zuleta, L. M. C., et al.). Based on a literature review a significant number of articles have been published on Gonocaryoside E. |
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Structure | [H]OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H] InChI=1S/C22H32O13/c1-5-9(2)19(29)33-10(3)15-11(6-14(24)25)12(20(30)31-4)8-32-21(15)35-22-18(28)17(27)16(26)13(7-23)34-22/h5,8,10-11,13,15-18,21-23,26-28H,6-7H2,1-4H3,(H,24,25)/b9-5+/t10-,11+,13+,15+,16+,17-,18+,21-,22-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H32O13 |
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Average Mass | 504.4850 Da |
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Monoisotopic Mass | 504.18429 Da |
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IUPAC Name | 2-[(2S,3S,4S)-5-(methoxycarbonyl)-3-[(1S)-1-{[(2E)-2-methylbut-2-enoyl]oxy}ethyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid |
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Traditional Name | [(2S,3S,4S)-5-(methoxycarbonyl)-3-[(1S)-1-{[(2E)-2-methylbut-2-enoyl]oxy}ethyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])[C@@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C(=O)OC([H])([H])[H] |
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InChI Identifier | InChI=1S/C22H32O13/c1-5-9(2)19(29)33-10(3)15-11(6-14(24)25)12(20(30)31-4)8-32-21(15)35-22-18(28)17(27)16(26)13(7-23)34-22/h5,8,10-11,13,15-18,21-23,26-28H,6-7H2,1-4H3,(H,24,25)/b9-5+/t10-,11+,13+,15+,16+,17-,18+,21-,22-/m0/s1 |
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InChI Key | JVEXRQAKPOSWCW-KRXKFJFYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Glycosyl compound
- Secoiridoid-skeleton
- O-glycosyl compound
- Monocyclic monoterpenoid
- Monoterpenoid
- Tricarboxylic acid or derivatives
- Fatty acid ester
- Monosaccharide
- Fatty acyl
- Oxane
- Vinylogous ester
- Enoate ester
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Alcohol
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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