Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:30:34 UTC |
---|
Update Date | 2022-03-07 02:52:10 UTC |
---|
HMDB ID | HMDB0029465 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Erosnin |
---|
Description | Erosnin belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Thus, erosnin is considered to be a flavonoid lipid molecule. Erosnin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, erosnin has been detected, but not quantified in, jicama and pulses. This could make erosnin a potential biomarker for the consumption of these foods. |
---|
Structure | O=C1OC2=CC3=C(C=CO3)C=C2C2=C1C1=CC3=C(OCO3)C=C1O2 InChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2 |
---|
Synonyms | Value | Source |
---|
Erosinin | HMDB | Erosnine | HMDB |
|
---|
Chemical Formula | C18H8O6 |
---|
Average Molecular Weight | 320.2525 |
---|
Monoisotopic Molecular Weight | 320.032087988 |
---|
IUPAC Name | 7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one |
---|
Traditional Name | 7,11,17,19,23-pentaoxahexacyclo[11.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]tricosa-1(13),2,4(8),5,9,14,16(20),21-octaen-12-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | O=C1OC2=CC3=C(C=CO3)C=C2C2=C1C1=CC3=C(OCO3)C=C1O2 |
---|
InChI Identifier | InChI=1S/C18H8O6/c19-18-16-9-4-14-15(22-7-21-14)6-12(9)23-17(16)10-3-8-1-2-20-11(8)5-13(10)24-18/h1-6H,7H2 |
---|
InChI Key | YQXNKHVPEJJBTJ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | Coumestans |
---|
Direct Parent | Coumestans |
---|
Alternative Parents | |
---|
Substituents | - Coumestan
- Angular furanocoumarin
- Furanocoumarin
- Linear furanocoumarin
- Psoralen
- Coumarin
- 1-benzopyran
- Benzopyran
- Benzodioxole
- Benzofuran
- Furopyran
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Furan
- Lactone
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 350 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Erosnin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-0029000000-f784bb52dfddc4685143 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erosnin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erosnin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 10V, Positive-QTOF | splash10-00di-0009000000-42ee91ab26bd4c02defc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 20V, Positive-QTOF | splash10-00di-0009000000-42ee91ab26bd4c02defc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 40V, Positive-QTOF | splash10-00b9-1096000000-629b918a20614410c3a1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 10V, Negative-QTOF | splash10-014i-0009000000-ca4383ee499537764afe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 20V, Negative-QTOF | splash10-014i-0009000000-c5a3c11f780233a6ea12 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 40V, Negative-QTOF | splash10-014i-0039000000-04756022a891deecde79 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 10V, Positive-QTOF | splash10-00di-0009000000-95e06270969ab21afdb8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 20V, Positive-QTOF | splash10-00di-0009000000-95e06270969ab21afdb8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 40V, Positive-QTOF | splash10-00di-0029000000-381e9430d522736e939c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 10V, Negative-QTOF | splash10-014i-0009000000-2e51e1aea17539074300 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 20V, Negative-QTOF | splash10-014i-0009000000-2e51e1aea17539074300 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erosnin 40V, Negative-QTOF | splash10-014i-0029000000-e366d6351448e0f34f46 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|