| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-07 14:47:18 UTC |
|---|
| Updated at | 2022-09-07 14:47:18 UTC |
|---|
| NP-MRD ID | NP0251560 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (6r,9r,12s,15r,18r)-3,9,15-tribenzyl-6-isopropyl-4,10,16-trimethyl-12,18-bis(sec-butyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
|---|
| Description | Beauvericin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Beauvericin B. |
|---|
| Structure | CCC(C)[C@H]1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](OC(=O)[C@@H](CC2=CC=CC=C2)N(C)C1=O)C(C)CC)C(C)C InChI=1S/C47H61N3O9/c1-10-31(5)40-43(52)49(8)36(27-33-21-15-12-16-22-33)45(54)57-39(30(3)4)42(51)48(7)37(28-34-23-17-13-18-24-34)46(55)58-41(32(6)11-2)44(53)50(9)38(47(56)59-40)29-35-25-19-14-20-26-35/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t31?,32?,36-,37?,38-,39-,40+,41-/m1/s1 |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C47H61N3O9 |
|---|
| Average Mass | 812.0170 Da |
|---|
| Monoisotopic Mass | 811.44078 Da |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CCC(C)[C@H]1OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](OC(=O)[C@@H](CC2=CC=CC=C2)N(C)C1=O)C(C)CC)C(C)C |
|---|
| InChI Identifier | InChI=1S/C47H61N3O9/c1-10-31(5)40-43(52)49(8)36(27-33-21-15-12-16-22-33)45(54)57-39(30(3)4)42(51)48(7)37(28-34-23-17-13-18-24-34)46(55)58-41(32(6)11-2)44(53)50(9)38(47(56)59-40)29-35-25-19-14-20-26-35/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t31?,32?,36-,37?,38-,39-,40+,41-/m1/s1 |
|---|
| InChI Key | PVURPIBDNQIDSO-ZRVCTONOSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Peptidomimetics |
|---|
| Sub Class | Depsipeptides |
|---|
| Direct Parent | Cyclic depsipeptides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Macrolide
- Macrolactam
- Alpha-amino acid ester
- Alpha-amino acid or derivatives
- Tricarboxylic acid or derivatives
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|