Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 00:13:15 UTC |
---|
Update Date | 2022-03-07 02:55:58 UTC |
---|
HMDB ID | HMDB0038872 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Erybraedin A |
---|
Description | Erybraedin A belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, erybraedin a is considered to be a flavonoid. Erybraedin A has been detected, but not quantified in, lima beans (Phaseolus lunatus) and pulses. This could make erybraedin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Erybraedin A. |
---|
Structure | CC(C)=CCC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2CC=C(C)C InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
(6AR,11ar)-3,9-dihydroxy-4,10-diprenylpterocarpan | HMDB | 4-Prenylphaseollidin | HMDB | 6a,11a-dihydro-4,10-Bis(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, 9ci | HMDB |
|
---|
Chemical Formula | C25H28O4 |
---|
Average Molecular Weight | 392.4874 |
---|
Monoisotopic Molecular Weight | 392.198759384 |
---|
IUPAC Name | 6,15-bis(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol |
---|
Traditional Name | erybraedin A |
---|
CAS Registry Number | 119269-76-0 |
---|
SMILES | CC(C)=CCC1=C(O)C=CC2=C1OC1C2COC2=C1C=CC(O)=C2CC=C(C)C |
---|
InChI Identifier | InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3 |
---|
InChI Key | HOGHBEDTLGAJAS-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | Furanoisoflavonoids |
---|
Direct Parent | Pterocarpans |
---|
Alternative Parents | |
---|
Substituents | - Isoflavanol
- Pterocarpan
- Isoflavan
- Chromane
- Benzopyran
- 1-benzopyran
- Benzofuran
- Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 69 - 71 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.0057 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Erybraedin A,1TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OC1C3=CC=C(O)C(CC=C(C)C)=C3OCC21 | 3208.6 | Semi standard non polar | 33892256 | Erybraedin A,1TMS,isomer #2 | CC(C)=CCC1=C(O)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3OCC21 | 3223.8 | Semi standard non polar | 33892256 | Erybraedin A,2TMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C)C(CC=C(C)C)=C3OCC21 | 3187.8 | Semi standard non polar | 33892256 | Erybraedin A,1TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OC1C3=CC=C(O)C(CC=C(C)C)=C3OCC21 | 3421.8 | Semi standard non polar | 33892256 | Erybraedin A,1TBDMS,isomer #2 | CC(C)=CCC1=C(O)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3OCC21 | 3433.0 | Semi standard non polar | 33892256 | Erybraedin A,2TBDMS,isomer #1 | CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OC1C3=CC=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C3OCC21 | 3567.2 | Semi standard non polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Erybraedin A GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fbl-2019000000-8d6646c9515462c94911 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erybraedin A GC-MS (2 TMS) - 70eV, Positive | splash10-00di-2010590000-7046869a7ecebbe977e5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erybraedin A GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Erybraedin A 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 - Erybraedin A 10V, Positive-QTOF | splash10-002f-0609000000-7f6eafcd3573353ef49d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 20V, Positive-QTOF | splash10-004r-2629000000-98dd261731516b0f2592 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 40V, Positive-QTOF | splash10-07vi-5910000000-4ba38f879f50af3d25ef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 10V, Negative-QTOF | splash10-0006-0009000000-3fb281e63bf5492ae991 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 20V, Negative-QTOF | splash10-0006-0029000000-48e4c09ac77b7e4de95e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 40V, Negative-QTOF | splash10-0kvn-1963000000-d7f643af91d736e8c748 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 10V, Negative-QTOF | splash10-0006-0009000000-fc8307e58aa68e585da3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 20V, Negative-QTOF | splash10-0006-0009000000-997ebd62918a55488183 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 40V, Negative-QTOF | splash10-0ac1-1459000000-7dca22307b0bf19f95eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 10V, Positive-QTOF | splash10-0006-0019000000-f4d93cb7f6a975b807aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 20V, Positive-QTOF | splash10-00o9-0094000000-58223063196c6f79ddcd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erybraedin A 40V, Positive-QTOF | splash10-004l-3894000000-ed0f2dbfd6f04605cf7e | 2021-09-23 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB018318 |
---|
KNApSAcK ID | C00010016 |
---|
Chemspider ID | 321822 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 362562 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1872231 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|