Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 00:18:02 UTC |
---|
Update Date | 2022-03-07 02:56:00 UTC |
---|
HMDB ID | HMDB0038953 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Fragransin B2 |
---|
Description | Fragransin B2 belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. Fragransin B2 has been detected, but not quantified in, herbs and spices and nutmegs (Myristica fragrans). This could make fragransin B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fragransin B2. |
---|
Structure | COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 |
---|
Synonyms | Value | Source |
---|
4,4'-Dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan | HMDB |
|
---|
Chemical Formula | C22H28O7 |
---|
Average Molecular Weight | 404.4535 |
---|
Monoisotopic Molecular Weight | 404.18350325 |
---|
IUPAC Name | 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
---|
Traditional Name | 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
---|
CAS Registry Number | 112572-55-1 |
---|
SMILES | COC1=CC(=CC(OC)=C1O)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC)=C1 |
---|
InChI Identifier | InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 |
---|
InChI Key | CAUANPLJFMVCHO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lignans, neolignans and related compounds |
---|
Class | Furanoid lignans |
---|
Sub Class | Tetrahydrofuran lignans |
---|
Direct Parent | 7,7'-epoxylignans |
---|
Alternative Parents | |
---|
Substituents | - 7,7p-epoxylignan
- Dibenzylbutane lignan skeleton
- Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Methoxybenzene
- Phenol ether
- Phenoxy compound
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 3.73 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Fragransin B2 GC-MS (Non-derivatized) - 70eV, Positive | splash10-01bc-0943000000-257e97051e53ddc8411c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fragransin B2 GC-MS (2 TMS) - 70eV, Positive | splash10-00ar-1090030000-f587ff87f6f5553a2a72 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Fragransin B2 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 |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - Fragransin B2 , positive-QTOF | splash10-0gc0-0920000000-d2ff5e02f325e3b90f2e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Fragransin B2 , positive-QTOF | splash10-0fsi-0920000000-ada753792b084b8e2001 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Fragransin B2 , positive-QTOF | splash10-0gc0-0930000000-3cbc2ca323ee0d3b2c70 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Fragransin B2 , positive-QTOF | splash10-0006-0900000000-f51907027452fe7019bc | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 10V, Positive-QTOF | splash10-0a4i-4020900000-2776f3df57a36e1e539a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 20V, Positive-QTOF | splash10-0a4i-5394400000-ecd7e1b019b512ef22e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 40V, Positive-QTOF | splash10-0zfr-9611000000-c6683572298b1bae4038 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 10V, Negative-QTOF | splash10-0udi-0000900000-bcb0bbb373201b7eb9bc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 20V, Negative-QTOF | splash10-0udi-0026900000-a0983c4fbbe23f6f00d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 40V, Negative-QTOF | splash10-0ap0-1329000000-56fae2060d92ab88b6ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 10V, Positive-QTOF | splash10-0a4i-0010900000-3b05a4e2627723da00d7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 20V, Positive-QTOF | splash10-0a4i-3962700000-7b5dc397cd7746d375a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 40V, Positive-QTOF | splash10-00lr-0973000000-a9b9ad1d8b7d634a2c79 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 10V, Negative-QTOF | splash10-0udi-0000900000-a0360c73f519cca74616 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 20V, Negative-QTOF | splash10-00bi-0039000000-59c0493ae4af4e83a156 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Fragransin B2 40V, Negative-QTOF | splash10-0fmi-0095300000-933f11901293e9aafe04 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|