Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 16:09:08 UTC |
---|
Updated at | 2022-09-04 16:09:09 UTC |
---|
NP-MRD ID | NP0197818 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {[(9z,11z,13s,14s,15z,17s,18r,19s,21s)-8-hydroxy-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,23-dioxo-22-oxa-7-azatricyclo[16.3.1.1²,⁶]tricosa-2,5,7,9,11,15-hexaen-14-yl]oxy}methanimidic acid |
---|
Description | {[(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-8-hydroxy-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,23-dioxo-22-oxa-7-azatricyclo[16.3.1.1²,⁶]Tricosa-2,5,7,9,11,15-hexaen-14-yl]oxy}methanimidic acid belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. {[(9z,11z,13s,14s,15z,17s,18r,19s,21s)-8-hydroxy-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,23-dioxo-22-oxa-7-azatricyclo[16.3.1.1²,⁶]tricosa-2,5,7,9,11,15-hexaen-14-yl]oxy}methanimidic acid is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on {[(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-8-hydroxy-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,23-dioxo-22-oxa-7-azatricyclo[16.3.1.1²,⁶]Tricosa-2,5,7,9,11,15-hexaen-14-yl]oxy}methanimidic acid. |
---|
Structure | CO[C@H]1C[C@H](C)C2O[C@@H]1[C@@H](C)\C=C(C)/[C@H](OC(O)=N)[C@@H](OC)\C=C/C=C(C)\C(O)=NC1=CC(=O)C(OC)=C2C1=O InChI=1S/C29H38N2O9/c1-14-9-8-10-20(36-5)24(40-29(30)35)15(2)11-16(3)25-21(37-6)12-17(4)26(39-25)22-23(33)18(31-28(14)34)13-19(32)27(22)38-7/h8-11,13,16-17,20-21,24-26H,12H2,1-7H3,(H2,30,35)(H,31,34)/b10-8-,14-9-,15-11-/t16-,17-,20-,21-,24-,25+,26?/m0/s1 |
---|
Synonyms | Value | Source |
---|
{[(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-8-hydroxy-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,23-dioxo-22-oxa-7-azatricyclo[16.3.1.1,]tricosa-2,5,7,9,11,15-hexaen-14-yl]oxy}methanimidate | Generator |
|
---|
Chemical Formula | C29H38N2O9 |
---|
Average Mass | 558.6280 Da |
---|
Monoisotopic Mass | 558.25773 Da |
---|
IUPAC Name | {[(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-8-hydroxy-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,23-dioxo-22-oxa-7-azatricyclo[16.3.1.1^{2,6}]tricosa-2,5,7,9,11,15-hexaen-14-yl]oxy}methanimidic acid |
---|
Traditional Name | {[(9Z,11Z,13S,14S,15Z,17S,18R,19S,21S)-8-hydroxy-3,13,19-trimethoxy-9,15,17,21-tetramethyl-4,23-dioxo-22-oxa-7-azatricyclo[16.3.1.1^{2,6}]tricosa-2,5,7,9,11,15-hexaen-14-yl]oxy}methanimidic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@H]1C[C@H](C)C2O[C@@H]1[C@@H](C)\C=C(C)/[C@H](OC(O)=N)[C@@H](OC)\C=C/C=C(C)\C(O)=NC1=CC(=O)C(OC)=C2C1=O |
---|
InChI Identifier | InChI=1S/C29H38N2O9/c1-14-9-8-10-20(36-5)24(40-29(30)35)15(2)11-16(3)25-21(37-6)12-17(4)26(39-25)22-23(33)18(31-28(14)34)13-19(32)27(22)38-7/h8-11,13,16-17,20-21,24-26H,12H2,1-7H3,(H2,30,35)(H,31,34)/b10-8-,14-9-,15-11-/t16-,17-,20-,21-,24-,25+,26?/m0/s1 |
---|
InChI Key | MQTOQYWJRLVQHD-UMOQNGDASA-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 oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Oxanes |
---|
Sub Class | Not Available |
---|
Direct Parent | Oxanes |
---|
Alternative Parents | |
---|
Substituents | - Oxane
- Vinylogous ester
- Cyclic carboximidic acid
- Cyclic ketone
- Ketone
- Oxacycle
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Dialkyl ether
- Carboximidic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Carbonyl group
- 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 | |
---|