Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 00:45:45 UTC |
---|
Updated at | 2022-09-02 00:45:45 UTC |
---|
NP-MRD ID | NP0145539 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | [(1r,3s,6r,8e,10e,13s,15e,18r,19s,20s,23r)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]octacosa-4,8,10,15,25(28)-pentaen-20-yl](oxo)acetic acid |
---|
Description | 2-[(1R,3S,6R,10E,13S,15E,18R,19S,20S,23R)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]Octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid 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. Based on a literature review very few articles have been published on 2-[(1R,3S,6R,10E,13S,15E,18R,19S,20S,23R)-13,28-dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0¹,⁶.0¹⁹,²³]Octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetic acid. |
---|
Structure | C[C@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@H]2CS[C@@H]([C@H]2[C@H](C)C\C=C\C[C@H](O)C\C=C\C=C\C[C@@H]3C=C1C)C(=O)C(O)=O InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+/t17-,19+,20-,21-,22-,23+,27+,31-/m1/s1 |
---|
Synonyms | Value | Source |
---|
2-[(1R,3S,6R,10E,13S,15E,18R,19S,20S,23R)-13,28-Dihydroxy-3,4,18-trimethyl-24,26-dioxo-27-oxa-21-thiatetracyclo[23.2.1.0,.0,]octacosa-4,8,10,15,25(28)-pentaen-20-yl]-2-oxoacetate | Generator |
|
---|
Chemical Formula | C31H38O8S |
---|
Average Mass | 570.7000 Da |
---|
Monoisotopic Mass | 570.22874 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@H]2CS[C@@H]([C@H]2[C@H](C)C\C=C\C[C@H](O)C\C=C\C=C\C[C@@H]3C=C1C)C(=O)C(O)=O |
---|
InChI Identifier | InChI=1S/C31H38O8S/c1-17-10-8-9-13-21(32)12-7-5-4-6-11-20-14-18(2)19(3)15-31(20)28(35)24(30(38)39-31)25(33)22-16-40-27(23(17)22)26(34)29(36)37/h4-9,14,17,19-23,27,32,35H,10-13,15-16H2,1-3H3,(H,36,37)/b6-4+,7-5+,9-8+/t17-,19+,20-,21-,22-,23+,27+,31-/m1/s1 |
---|
InChI Key | WWHAZVYADWRKPA-UQYYKQLVSA-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 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
- Keto acid
- Dicarboxylic acid or derivatives
- 2-furanone
- Alpha-keto acid
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Thiolane
- Dihydrofuran
- Alpha-hydroxy ketone
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Dialkylthioether
- Thioether
- Enol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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 | |
---|