Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:51:26 UTC |
---|
Update Date | 2022-03-07 02:53:27 UTC |
---|
HMDB ID | HMDB0032729 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Dulxanthone B |
---|
Description | Dulxanthone B belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Dulxanthone B has been detected, but not quantified in, fruits. This could make dulxanthone b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dulxanthone B. |
---|
Structure | COC1=C(CC=C(C)C)C2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O2)C(O)=C(O)C=C1 InChI=1S/C24H26O6/c1-12(2)6-8-14-19(26)18-20(27)15-10-11-17(25)21(28)24(15)30-23(18)16(22(14)29-5)9-7-13(3)4/h6-7,10-11,25-26,28H,8-9H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
1,5,6-Trihydroxy-3-methoxy-2,4-diprenylxanthone | HMDB |
|
---|
Chemical Formula | C24H26O6 |
---|
Average Molecular Weight | 410.4596 |
---|
Monoisotopic Molecular Weight | 410.172938564 |
---|
IUPAC Name | 1,5,6-trihydroxy-3-methoxy-2,4-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
---|
Traditional Name | 1,5,6-trihydroxy-3-methoxy-2,4-bis(3-methylbut-2-en-1-yl)xanthen-9-one |
---|
CAS Registry Number | 197447-28-2 |
---|
SMILES | COC1=C(CC=C(C)C)C2=C(C(O)=C1CC=C(C)C)C(=O)C1=C(O2)C(O)=C(O)C=C1 |
---|
InChI Identifier | InChI=1S/C24H26O6/c1-12(2)6-8-14-19(26)18-20(27)15-10-11-17(25)21(28)24(15)30-23(18)16(22(14)29-5)9-7-13(3)4/h6-7,10-11,25-26,28H,8-9H2,1-5H3 |
---|
InChI Key | SGSSJGOWXOYJNC-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 1-benzopyrans |
---|
Direct Parent | 4-prenylated xanthones |
---|
Alternative Parents | |
---|
Substituents | - 4-prenylated xanthone
- 2-prenylated xanthone
- Chromone
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Polyol
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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 | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.00012 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Dulxanthone B,1TMS,isomer #1 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(O)=C3OC2=C1CC=C(C)C | 3441.1 | Semi standard non polar | 33892256 | Dulxanthone B,1TMS,isomer #2 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3419.6 | Semi standard non polar | 33892256 | Dulxanthone B,1TMS,isomer #3 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3446.7 | Semi standard non polar | 33892256 | Dulxanthone B,2TMS,isomer #1 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3364.8 | Semi standard non polar | 33892256 | Dulxanthone B,2TMS,isomer #2 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3343.1 | Semi standard non polar | 33892256 | Dulxanthone B,2TMS,isomer #3 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3357.5 | Semi standard non polar | 33892256 | Dulxanthone B,3TMS,isomer #1 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC2=C1CC=C(C)C | 3339.1 | Semi standard non polar | 33892256 | Dulxanthone B,1TBDMS,isomer #1 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(O)=C3OC2=C1CC=C(C)C | 3655.8 | Semi standard non polar | 33892256 | Dulxanthone B,1TBDMS,isomer #2 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3630.5 | Semi standard non polar | 33892256 | Dulxanthone B,1TBDMS,isomer #3 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3669.5 | Semi standard non polar | 33892256 | Dulxanthone B,2TBDMS,isomer #1 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC2=C1CC=C(C)C | 3815.4 | Semi standard non polar | 33892256 | Dulxanthone B,2TBDMS,isomer #2 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3780.2 | Semi standard non polar | 33892256 | Dulxanthone B,2TBDMS,isomer #3 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3792.2 | Semi standard non polar | 33892256 | Dulxanthone B,3TBDMS,isomer #1 | COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC2=C1CC=C(C)C | 3910.6 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone B GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-1019000000-44a0a84a112e8f6f052c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone B GC-MS (3 TMS) - 70eV, Positive | splash10-03di-1000059000-94ae89d17b3595ba831c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dulxanthone B 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 - Dulxanthone B 10V, Positive-QTOF | splash10-03di-0009800000-effb2f953ccd2882d197 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 20V, Positive-QTOF | splash10-07vi-2009100000-086133e98f1173ce9a87 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 40V, Positive-QTOF | splash10-014s-7169000000-97131dc9801ba9112575 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 10V, Negative-QTOF | splash10-0a4i-0001900000-f51ada7389a9927c0226 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 20V, Negative-QTOF | splash10-0a4i-0009700000-06f11f5500bb6ff402d0 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 40V, Negative-QTOF | splash10-0a6r-0947000000-60776b8477de042d5e7f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 10V, Negative-QTOF | splash10-0a4i-0000900000-d2c445cbedf3cebfa6b3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 20V, Negative-QTOF | splash10-0a4i-0009600000-051e0613158927ed7e7d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 40V, Negative-QTOF | splash10-0a4i-0019400000-b837c5b613c8981122b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 10V, Positive-QTOF | splash10-08fr-0005900000-77e0d1d81784997beadb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 20V, Positive-QTOF | splash10-0a4i-0009100000-4c34afec06fbc1e647a7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dulxanthone B 40V, Positive-QTOF | splash10-0a4i-0039100000-0a1edb26d257eafbabc9 | 2021-09-23 | Wishart Lab | View Spectrum |
|
---|