Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:29:32 UTC |
---|
Update Date | 2022-03-07 02:52:07 UTC |
---|
HMDB ID | HMDB0029302 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 1-Phenyl-6,7-dihydroxy-isochroman |
---|
Description | 1-Phenyl-6,7-dihydroxy-isochroman belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on 1-Phenyl-6,7-dihydroxy-isochroman. |
---|
Structure | OC1=CC2=C(COCC2)C(=C1O)C1=CC=CC=C1 InChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2 |
---|
Synonyms | Value | Source |
---|
1-Phenyl-6,7-dihydroxy-3,4-dihydro-1H-2-benzopyran | HMDB |
|
---|
Chemical Formula | C15H14O3 |
---|
Average Molecular Weight | 242.2699 |
---|
Monoisotopic Molecular Weight | 242.094294314 |
---|
IUPAC Name | 8-phenyl-3,4-dihydro-1H-2-benzopyran-6,7-diol |
---|
Traditional Name | 8-phenyl-3,4-dihydro-1H-2-benzopyran-6,7-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1=CC2=C(COCC2)C(=C1O)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2 |
---|
InChI Key | VRLJYLQPMSKUMO-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 2-benzopyrans |
---|
Direct Parent | 2-benzopyrans |
---|
Alternative Parents | |
---|
Substituents | - 2-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Oxacycle
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
1-Phenyl-6,7-dihydroxy-isochroman,1TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(COCC2)C(C2=CC=CC=C2)=C1O | 2246.8 | Semi standard non polar | 33892256 | 1-Phenyl-6,7-dihydroxy-isochroman,1TMS,isomer #2 | C[Si](C)(C)OC1=C(O)C=C2CCOCC2=C1C1=CC=CC=C1 | 2220.1 | Semi standard non polar | 33892256 | 1-Phenyl-6,7-dihydroxy-isochroman,2TMS,isomer #1 | C[Si](C)(C)OC1=CC2=C(COCC2)C(C2=CC=CC=C2)=C1O[Si](C)(C)C | 2252.2 | Semi standard non polar | 33892256 | 1-Phenyl-6,7-dihydroxy-isochroman,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(COCC2)C(C2=CC=CC=C2)=C1O | 2513.6 | Semi standard non polar | 33892256 | 1-Phenyl-6,7-dihydroxy-isochroman,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(O)C=C2CCOCC2=C1C1=CC=CC=C1 | 2484.9 | Semi standard non polar | 33892256 | 1-Phenyl-6,7-dihydroxy-isochroman,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC2=C(COCC2)C(C2=CC=CC=C2)=C1O[Si](C)(C)C(C)(C)C | 2703.2 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman GC-MS (Non-derivatized) - 70eV, Positive | splash10-03dj-0490000000-a3d76ee53fc824695d61 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman GC-MS (2 TMS) - 70eV, Positive | splash10-00di-2139000000-8d1763183d6ef11a5437 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 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 - 1-Phenyl-6,7-dihydroxy-isochroman 10V, Positive-QTOF | splash10-0006-0090000000-88c545fa543c8307c555 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 20V, Positive-QTOF | splash10-0007-1390000000-a8c02b4186b6a143f859 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 40V, Positive-QTOF | splash10-002f-5940000000-991cb358bf78e12ae6bc | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 10V, Negative-QTOF | splash10-0006-0090000000-e4e09d42a5fc3d243e86 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 20V, Negative-QTOF | splash10-0006-1090000000-ccd3ace7556074bf623e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 40V, Negative-QTOF | splash10-03fr-5970000000-0d8c1cb50be4c627931b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 10V, Positive-QTOF | splash10-0006-0090000000-a810a7788942d2c00b91 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 20V, Positive-QTOF | splash10-0006-0090000000-9ba27e47c5c0b0697de6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 40V, Positive-QTOF | splash10-01ot-2940000000-589ffb669d80d616b2b7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 10V, Negative-QTOF | splash10-0006-0090000000-b72122e63043a3d3aeba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 20V, Negative-QTOF | splash10-0006-0190000000-6cdb74af6b3d077cb79d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenyl-6,7-dihydroxy-isochroman 40V, Negative-QTOF | splash10-001i-1920000000-a8e4b32f2e5d50e36dad | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|
General References | - Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
|
---|