Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 00:46:54 UTC |
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Updated at | 2022-09-09 00:46:54 UTC |
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NP-MRD ID | NP0276573 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s,6s,9s,12r,15s,16r)-6-(2-aminoethyl)-12-benzyl-9-[(2s)-butan-2-yl]-15-[(19-carbamimidamido-1,3-dihydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid |
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Description | 2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2S)-butan-2-yl]-15-[(19-carbamimidamido-1,3-dihydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid 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 2-[(3S,6S,9S,12R,15S,16R)-6-(2-aminoethyl)-12-benzyl-9-[(2S)-butan-2-yl]-15-[(19-carbamimidamido-1,3-dihydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetic acid. |
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Structure | CC[C@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)CC(O)CCCCCCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@H](CC(O)=O)N=C(O)[C@H](CCN)N=C1O InChI=1S/C47H79N9O10/c1-4-31(2)40-44(63)52-35(25-26-48)42(61)54-37(30-39(59)60)46(65)66-32(3)41(45(64)53-36(43(62)56-40)28-33-22-18-17-19-23-33)55-38(58)29-34(57)24-20-15-13-11-9-7-5-6-8-10-12-14-16-21-27-51-47(49)50/h17-19,22-23,31-32,34-37,40-41,57H,4-16,20-21,24-30,48H2,1-3H3,(H,52,63)(H,53,64)(H,54,61)(H,55,58)(H,56,62)(H,59,60)(H4,49,50,51)/t31-,32+,34?,35-,36+,37-,40-,41-/m0/s1 |
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Synonyms | Value | Source |
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2-[(3S,6S,9S,12R,15S,16R)-6-(2-Aminoethyl)-12-benzyl-9-[(2S)-butan-2-yl]-15-[(19-carbamimidamido-1,3-dihydroxynonadecylidene)amino]-5,8,11,14-tetrahydroxy-16-methyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl]acetate | Generator |
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Chemical Formula | C47H79N9O10 |
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Average Mass | 930.2020 Da |
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Monoisotopic Mass | 929.59499 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 | CC[C@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](N=C(O)CC(O)CCCCCCCCCCCCCCCCNC(N)=N)[C@@H](C)OC(=O)[C@H](CC(O)=O)N=C(O)[C@H](CCN)N=C1O |
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InChI Identifier | InChI=1S/C47H79N9O10/c1-4-31(2)40-44(63)52-35(25-26-48)42(61)54-37(30-39(59)60)46(65)66-32(3)41(45(64)53-36(43(62)56-40)28-33-22-18-17-19-23-33)55-38(58)29-34(57)24-20-15-13-11-9-7-5-6-8-10-12-14-16-21-27-51-47(49)50/h17-19,22-23,31-32,34-37,40-41,57H,4-16,20-21,24-30,48H2,1-3H3,(H,52,63)(H,53,64)(H,54,61)(H,55,58)(H,56,62)(H,59,60)(H4,49,50,51)/t31-,32+,34?,35-,36+,37-,40-,41-/m0/s1 |
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InChI Key | PDSOZZKZFPPASM-ZWAFWXRUSA-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 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. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Peptidomimetics |
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Sub Class | Depsipeptides |
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Direct Parent | Cyclic depsipeptides |
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Alternative Parents | |
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Substituents | - Cyclic depsipeptide
- Macrolide lactam
- Alpha-amino acid ester
- Macrolactam
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty amide
- N-acyl-amine
- Benzenoid
- Fatty acyl
- Secondary carboxylic acid amide
- Secondary alcohol
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Lactone
- Lactam
- Carboxylic acid ester
- Guanidine
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboximidamide
- Carboxylic acid derivative
- Carboxylic acid
- Primary amine
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Imine
- Organic oxide
- Primary aliphatic amine
- Carbonyl group
- Alcohol
- Amine
- Hydrocarbon derivative
- Organonitrogen 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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