Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 14:15:43 UTC |
---|
Updated at | 2022-09-07 14:15:43 UTC |
---|
NP-MRD ID | NP0251151 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-4-methylpentanimidic acid |
---|
Description | N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]Tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-4-methylpentanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. n-[(2r)-1-{[(5r,6e,8e,10e,13s,14s,15r,16e)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-4-methylpentanimidic acid is found in Streptomyces seoulensis. Based on a literature review very few articles have been published on N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]Tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-4-methylpentanimidic acid. |
---|
Structure | CO[C@@H]1CC(O)=NC2=CC(=O)C=C(CC\C=C(C)\[C@H](O)[C@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)CCC(C)C)C2=O InChI=1S/C35H48N2O8/c1-22(2)17-18-31(39)36-25(5)35(43)45-30-16-11-9-7-8-10-15-28(44-6)21-32(40)37-29-20-27(38)19-26(34(29)42)14-12-13-23(3)33(41)24(30)4/h7-11,13,15,19-20,22,24-25,28,30,33,41H,12,14,16-18,21H2,1-6H3,(H,36,39)(H,37,40)/b8-7+,11-9+,15-10+,23-13+/t24-,25-,28+,30+,33+/m1/s1 |
---|
Synonyms | Value | Source |
---|
N-[(2R)-1-{[(5R,6E,8E,10E,13S,14S,15R,16E)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]-4-methylpentanimidate | Generator |
|
---|
Chemical Formula | C35H48N2O8 |
---|
Average Mass | 624.7750 Da |
---|
Monoisotopic Mass | 624.34107 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@@H]1CC(O)=NC2=CC(=O)C=C(CC\C=C(C)\[C@H](O)[C@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)CCC(C)C)C2=O |
---|
InChI Identifier | InChI=1S/C35H48N2O8/c1-22(2)17-18-31(39)36-25(5)35(43)45-30-16-11-9-7-8-10-15-28(44-6)21-32(40)37-29-20-27(38)19-26(34(29)42)14-12-13-23(3)33(41)24(30)4/h7-11,13,15,19-20,22,24-25,28,30,33,41H,12,14,16-18,21H2,1-6H3,(H,36,39)(H,37,40)/b8-7+,11-9+,15-10+,23-13+/t24-,25-,28+,30+,33+/m1/s1 |
---|
InChI Key | GIOYWSPCNLCBQG-KUHNKQNDSA-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 | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | N-acyl-alpha amino acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - N-acyl-alpha amino acid or derivatives
- Alpha-amino acid ester
- Alanine or derivatives
- Cyclic carboximidic acid
- Cyclic ketone
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | |
---|