Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 17:13:53 UTC |
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Updated at | 2022-09-04 17:13:53 UTC |
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NP-MRD ID | NP0198736 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3s,4s,5r,6r)-6-{[(2s,3s,4r,5r)-2,5-bis(hydroxymethyl)-3,4-bis({[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate |
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Description | [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. It was first documented in 2012 (PMID: 36070501). Based on a literature review a significant number of articles have been published on [(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PMID: 36070500) (PMID: 36070964) (PMID: 36070963) (PMID: 36070962). |
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Structure | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC(OC)=C(OC)C(OC)=C4)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(OC)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1OC InChI=1S/C48H58O23/c1-57-28-16-25(17-29(58-2)42(28)63-7)10-13-36(51)66-23-35-39(54)40(55)41(56)47(67-35)71-48(24-50)46(69-38(53)15-12-27-20-32(61-5)44(65-9)33(21-27)62-6)45(34(22-49)70-48)68-37(52)14-11-26-18-30(59-3)43(64-8)31(19-26)60-4/h10-21,34-35,39-41,45-47,49-50,54-56H,22-24H2,1-9H3/b13-10+,14-11+,15-12+/t34-,35-,39-,40+,41-,45-,46+,47-,48+/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R,5R)-2,5-bis(hydroxymethyl)-3,4-bis({[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy})oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C48H58O23 |
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Average Mass | 1002.9690 Da |
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Monoisotopic Mass | 1002.33689 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(=O)\C=C\C4=CC(OC)=C(OC)C(OC)=C4)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(OC)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1OC |
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InChI Identifier | InChI=1S/C48H58O23/c1-57-28-16-25(17-29(58-2)42(28)63-7)10-13-36(51)66-23-35-39(54)40(55)41(56)47(67-35)71-48(24-50)46(69-38(53)15-12-27-20-32(61-5)44(65-9)33(21-27)62-6)45(34(22-49)70-48)68-37(52)14-11-26-18-30(59-3)43(64-8)31(19-26)60-4/h10-21,34-35,39-41,45-47,49-50,54-56H,22-24H2,1-9H3/b13-10+,14-11+,15-12+/t34-,35-,39-,40+,41-,45-,46+,47-,48+/m1/s1 |
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InChI Key | SAEYGRJAEJSGJJ-QUYOPLFDSA-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 coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Coumaric acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Coumaric acid or derivatives
- O-glycosyl compound
- Glycosyl compound
- Disaccharide
- C-glycosyl compound
- Tricarboxylic acid or derivatives
- Methoxybenzene
- Phenoxy compound
- Styrene
- Phenol ether
- Anisole
- Alkyl aryl ether
- Fatty acid ester
- Ketal
- Fatty acyl
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Primary alcohol
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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