| Record Information |
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| Version | 2.0 |
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| Created at | 2022-05-31 16:42:10 UTC |
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| Updated at | 2022-05-31 16:42:10 UTC |
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| NP-MRD ID | NP0137990 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 6-O-trans-Cinnamoylphlorigidoside B |
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| Description | 6-O-trans-Cinnamoylphlorigidoside B belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. 6-O-trans-Cinnamoylphlorigidoside B was first documented in 2010 (PMID: 20390769). Based on a literature review very few articles have been published on 6-O-trans-Cinnamoylphlorigidoside B. |
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| Structure | [H]\C(=C(\[H])C1=CC=CC=C1)C(=O)O[C@]1([H])C[C@](C)(OC(C)=O)[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)OC=C(C(=O)OC)[C@@]12O InChI=1S/C28H34O14/c1-14(30)42-27(2)11-18(40-19(31)10-9-15-7-5-4-6-8-15)28(36)16(24(35)37-3)13-38-26(23(27)28)41-25-22(34)21(33)20(32)17(12-29)39-25/h4-10,13,17-18,20-23,25-26,29,32-34,36H,11-12H2,1-3H3/b10-9+/t17-,18-,20-,21+,22-,23-,25+,26+,27+,28-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C28H34O14 |
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| Average Mass | 594.5660 Da |
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| Monoisotopic Mass | 594.19486 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | 1246012-25-8 |
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| SMILES | [H]\C(=C(\[H])C1=CC=CC=C1)C(=O)O[C@]1([H])C[C@](C)(OC(C)=O)[C@@]2([H])[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)OC=C(C(=O)OC)[C@@]12O |
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| InChI Identifier | InChI=1S/C28H34O14/c1-14(30)42-27(2)11-18(40-19(31)10-9-15-7-5-4-6-8-15)28(36)16(24(35)37-3)13-38-26(23(27)28)41-25-22(34)21(33)20(32)17(12-29)39-25/h4-10,13,17-18,20-23,25-26,29,32-34,36H,11-12H2,1-3H3/b10-9+/t17-,18-,20-,21+,22-,23-,25+,26+,27+,28-/m1/s1 |
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| InChI Key | IMFOXIVSWVZHOK-WYCHZZGMSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid 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 | Iridoid O-glycosides |
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| Alternative Parents | |
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| Substituents | - Iridoid o-glycoside
- Cinnamic acid or derivatives
- Hexose monosaccharide
- Cinnamic acid ester
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Tricarboxylic acid or derivatives
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Monosaccharide
- Benzenoid
- Oxane
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Tertiary alcohol
- Enoate ester
- Vinylogous ester
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Primary alcohol
- Alcohol
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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