Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 01:12:25 UTC |
---|
Updated at | 2022-09-07 01:12:25 UTC |
---|
NP-MRD ID | NP0241189 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {3-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]-5-hydroxyphenyl}oxidanesulfonic acid |
---|
Description | {3-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]-5-hydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. {3-[(7r,9s,11e,13e)-7-{[(7r,9r,11e,13e)-1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]-5-hydroxyphenyl}oxidanesulfonic acid is found in Pentapora fascialis. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on {3-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]-5-hydroxyphenyl}oxidanesulfonic acid (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119). |
---|
Structure | C\C=C\C=C\C[C@H](C[C@@H](CCCCCCC1=CC(O)=CC(O)=C1)SS[C@H](CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)C[C@H](C\C=C\C=C\C)OS(O)(=O)=O)OS(O)(=O)=O InChI=1S/C42H62O15S5/c1-3-5-7-15-21-38(55-60(46,47)48)31-41(23-17-11-9-13-19-33-25-35(43)29-36(44)26-33)58-59-42(32-39(56-61(49,50)51)22-16-8-6-4-2)24-18-12-10-14-20-34-27-37(45)30-40(28-34)57-62(52,53)54/h3-8,15-16,25-30,38-39,41-45H,9-14,17-24,31-32H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b5-3+,6-4+,15-7+,16-8+/t38-,39+,41-,42-/m1/s1 |
---|
Synonyms | Value | Source |
---|
{3-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-(3,5-dihydroxyphenyl)-9-(sulfooxy)pentadeca-11,13-dien-7-yl]disulfanyl}-9-(sulfooxy)pentadeca-11,13-dien-1-yl]-5-hydroxyphenyl}oxidanesulfonate | Generator | {3-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-(3,5-dihydroxyphenyl)-9-(sulphooxy)pentadeca-11,13-dien-7-yl]disulphanyl}-9-(sulphooxy)pentadeca-11,13-dien-1-yl]-5-hydroxyphenyl}oxidanesulphonate | Generator | {3-[(7R,9S,11E,13E)-7-{[(7R,9R,11E,13E)-1-(3,5-dihydroxyphenyl)-9-(sulphooxy)pentadeca-11,13-dien-7-yl]disulphanyl}-9-(sulphooxy)pentadeca-11,13-dien-1-yl]-5-hydroxyphenyl}oxidanesulphonic acid | Generator |
|
---|
Chemical Formula | C42H62O15S5 |
---|
Average Mass | 967.2400 Da |
---|
Monoisotopic Mass | 966.26923 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C\C=C\C[C@H](C[C@@H](CCCCCCC1=CC(O)=CC(O)=C1)SS[C@H](CCCCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1)C[C@H](C\C=C\C=C\C)OS(O)(=O)=O)OS(O)(=O)=O |
---|
InChI Identifier | InChI=1S/C42H62O15S5/c1-3-5-7-15-21-38(55-60(46,47)48)31-41(23-17-11-9-13-19-33-25-35(43)29-36(44)26-33)58-59-42(32-39(56-61(49,50)51)22-16-8-6-4-2)24-18-12-10-14-20-34-27-37(45)30-40(28-34)57-62(52,53)54/h3-8,15-16,25-30,38-39,41-45H,9-14,17-24,31-32H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)/b5-3+,6-4+,15-7+,16-8+/t38-,39+,41-,42-/m1/s1 |
---|
InChI Key | OZONNSYTHKPECL-WAKPCHTKSA-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 phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Organic sulfuric acids and derivatives |
---|
Sub Class | Arylsulfates |
---|
Direct Parent | Phenylsulfates |
---|
Alternative Parents | |
---|
Substituents | - Phenylsulfate
- Phenoxy compound
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Organic disulfide
- Dialkyldisulfide
- Sulfenyl compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic 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 | |
---|