Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:52:10 UTC |
---|
Update Date | 2022-03-07 02:53:29 UTC |
---|
HMDB ID | HMDB0032838 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Dorsteniol |
---|
Description | Dorsteniol belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Dorsteniol has been detected, but not quantified in, green vegetables. This could make dorsteniol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dorsteniol. |
---|
Structure | CC(O)(CO)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2 InChI=1S/C14H14O5/c1-14(17,7-15)12-5-9-4-8-2-3-13(16)19-10(8)6-11(9)18-12/h2-4,6,12,15,17H,5,7H2,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C14H14O5 |
---|
Average Molecular Weight | 262.258 |
---|
Monoisotopic Molecular Weight | 262.084123558 |
---|
IUPAC Name | 2-(1,2-dihydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one |
---|
Traditional Name | 2-(1,2-dihydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one |
---|
CAS Registry Number | 80794-85-0 |
---|
SMILES | CC(O)(CO)C1CC2=C(O1)C=C1OC(=O)C=CC1=C2 |
---|
InChI Identifier | InChI=1S/C14H14O5/c1-14(17,7-15)12-5-9-4-8-2-3-13(16)19-10(8)6-11(9)18-12/h2-4,6,12,15,17H,5,7H2,1H3 |
---|
InChI Key | JWWIYTKCAJCERS-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Coumarins and derivatives |
---|
Sub Class | Furanocoumarins |
---|
Direct Parent | Psoralens |
---|
Alternative Parents | |
---|
Substituents | - Psoralen
- Benzopyran
- 1-benzopyran
- Coumaran
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Tertiary alcohol
- 1,2-diol
- Lactone
- Ether
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Primary alcohol
- Organic oxide
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 178 - 180 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Dorsteniol,1TMS,isomer #1 | CC(CO)(O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3 | 2610.5 | Semi standard non polar | 33892256 | Dorsteniol,1TMS,isomer #2 | CC(O)(CO[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3 | 2607.1 | Semi standard non polar | 33892256 | Dorsteniol,2TMS,isomer #1 | CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3 | 2607.7 | Semi standard non polar | 33892256 | Dorsteniol,1TBDMS,isomer #1 | CC(CO)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3 | 2842.0 | Semi standard non polar | 33892256 | Dorsteniol,1TBDMS,isomer #2 | CC(O)(CO[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3 | 2833.3 | Semi standard non polar | 33892256 | Dorsteniol,2TBDMS,isomer #1 | CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C1CC2=CC3=C(C=C2O1)OC(=O)C=C3 | 3085.0 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Dorsteniol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0016-7690000000-184ffc0e99853c92d7bb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dorsteniol GC-MS (2 TMS) - 70eV, Positive | splash10-0109-9428000000-307a9e2b1f1ceb5193c4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dorsteniol 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 - Dorsteniol 10V, Positive-QTOF | splash10-03di-1390000000-044d5a9a6c89a75e2e0a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 20V, Positive-QTOF | splash10-01tj-0590000000-2137dc4aaacff03a7871 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 40V, Positive-QTOF | splash10-0059-1900000000-4f4a6132fc20f8163ae2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 10V, Negative-QTOF | splash10-03di-0190000000-a1cfad72a70ed9d096e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 20V, Negative-QTOF | splash10-01s9-1590000000-afdfcf120ed5e8ff092f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 40V, Negative-QTOF | splash10-0ab9-9400000000-d56e71bdb833c43a6086 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 10V, Negative-QTOF | splash10-03di-0090000000-b90e97974ec134cc9c61 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 20V, Negative-QTOF | splash10-03di-2190000000-deaea1534faf0cd240c0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 40V, Negative-QTOF | splash10-000i-0910000000-b42584795630e315a84b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 10V, Positive-QTOF | splash10-03dj-0090000000-41d8a384596f54be1c57 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 20V, Positive-QTOF | splash10-03di-0290000000-c39e2076f7fffab17256 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dorsteniol 40V, Positive-QTOF | splash10-05gi-2910000000-d8af5501885d816d5174 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|