Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-04 07:26:23 UTC |
---|
Updated at | 2022-09-04 07:26:23 UTC |
---|
NP-MRD ID | NP0190715 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,6s,8s,9r,12z,14e,16r,25r,26e)-16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14,26-tetraene-20,28-dione |
---|
Description | (2S,6S,8S,9R,12Z,14E,16R,25R,26E)-16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14,26-tetraene-20,28-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (2s,6s,8s,9r,12z,14e,16r,25r,26e)-16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14,26-tetraene-20,28-dione is found in Myxococcus virescens. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on (2S,6S,8S,9R,12Z,14E,16R,25R,26E)-16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14,26-tetraene-20,28-dione (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073). |
---|
Structure | CCC[C@@H]1OC(=O)\C(C)=C\[C@H](C)CCCCC(=O)CCC[C@@H](CC)\C=C\C=C(COC)\CC[C@@H](O)[C@@H](O)C[C@H](O)CN=C1O InChI=1S/C35H59NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,21,25,27,30-33,38-40H,6-9,11-13,15,17-20,22-24H2,1-5H3,(H,36,41)/b14-10+,26-21+,28-16-/t25-,27+,30+,31-,32+,33+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C35H59NO8 |
---|
Average Mass | 621.8560 Da |
---|
Monoisotopic Mass | 621.42407 Da |
---|
IUPAC Name | (2S,6S,8S,9R,12Z,14E,16R,25R,26E)-16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14,26-tetraene-20,28-dione |
---|
Traditional Name | (2S,6S,8S,9R,12Z,14E,16R,25R,26E)-16-ethyl-3,6,8,9-tetrahydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-3,12,14,26-tetraene-20,28-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC[C@@H]1OC(=O)\C(C)=C\[C@H](C)CCCCC(=O)CCC[C@@H](CC)\C=C\C=C(COC)\CC[C@@H](O)[C@@H](O)C[C@H](O)CN=C1O |
---|
InChI Identifier | InChI=1S/C35H59NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,21,25,27,30-33,38-40H,6-9,11-13,15,17-20,22-24H2,1-5H3,(H,36,41)/b14-10+,26-21+,28-16-/t25-,27+,30+,31-,32+,33+/m1/s1 |
---|
InChI Key | CANOHYLGAOUVMU-GWMYDXNDSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Macrolides and analogues |
---|
Sub Class | Not Available |
---|
Direct Parent | Macrolides and analogues |
---|
Alternative Parents | |
---|
Substituents | - Macrolide
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Cyclic carboximidic acid
- Carboxylic acid ester
- Ketone
- Lactone
- Secondary alcohol
- Cyclic ketone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Polyol
- Carboxylic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|