Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:54:09 UTC |
---|
Update Date | 2022-03-07 02:53:37 UTC |
---|
HMDB ID | HMDB0033169 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Garbogiol |
---|
Description | Garbogiol belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on Garbogiol. |
---|
Structure | CC1OC2=C(C3=C(C(O)=C2)C(=O)C2=C(O)C=CC(O)=C2O3)C1(C)C InChI=1S/C18H16O6/c1-7-18(2,3)14-11(23-7)6-10(21)13-15(22)12-8(19)4-5-9(20)16(12)24-17(13)14/h4-7,19-21H,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C18H16O6 |
---|
Average Molecular Weight | 328.316 |
---|
Monoisotopic Molecular Weight | 328.094688244 |
---|
IUPAC Name | 5,7,10-trihydroxy-1,1,2-trimethyl-1H,2H,6H-furo[2,3-c]xanthen-6-one |
---|
Traditional Name | 5,7,10-trihydroxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1OC2=C(C3=C(C(O)=C2)C(=O)C2=C(O)C=CC(O)=C2O3)C1(C)C |
---|
InChI Identifier | InChI=1S/C18H16O6/c1-7-18(2,3)14-11(23-7)6-10(21)13-15(22)12-8(19)4-5-9(20)16(12)24-17(13)14/h4-7,19-21H,1-3H3 |
---|
InChI Key | KIUHCQDWGHJIMP-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 1-benzopyrans |
---|
Direct Parent | Xanthones |
---|
Alternative Parents | |
---|
Substituents | - Xanthone
- Chromone
- Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Oxacycle
- Polyol
- 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 | Not Available | Not Available | 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 |
---|
Garbogiol,1TMS,isomer #1 | CC1OC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(O)=C4OC3=C2C1(C)C | 3046.5 | Semi standard non polar | 33892256 | Garbogiol,1TMS,isomer #2 | CC1OC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(O)=C4OC3=C2C1(C)C | 3062.7 | Semi standard non polar | 33892256 | Garbogiol,1TMS,isomer #3 | CC1OC2=CC(O)=C3C(=O)C4=C(O)C=CC(O[Si](C)(C)C)=C4OC3=C2C1(C)C | 3044.0 | Semi standard non polar | 33892256 | Garbogiol,2TMS,isomer #1 | CC1OC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(O)=C4OC3=C2C1(C)C | 3054.7 | Semi standard non polar | 33892256 | Garbogiol,2TMS,isomer #2 | CC1OC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O)C=CC(O[Si](C)(C)C)=C4OC3=C2C1(C)C | 3035.8 | Semi standard non polar | 33892256 | Garbogiol,2TMS,isomer #3 | CC1OC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C4OC3=C2C1(C)C | 3073.9 | Semi standard non polar | 33892256 | Garbogiol,3TMS,isomer #1 | CC1OC2=CC(O[Si](C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C4OC3=C2C1(C)C | 3117.6 | Semi standard non polar | 33892256 | Garbogiol,1TBDMS,isomer #1 | CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(O)=C4OC3=C2C1(C)C | 3284.1 | Semi standard non polar | 33892256 | Garbogiol,1TBDMS,isomer #2 | CC1OC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C4OC3=C2C1(C)C | 3281.2 | Semi standard non polar | 33892256 | Garbogiol,1TBDMS,isomer #3 | CC1OC2=CC(O)=C3C(=O)C4=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2C1(C)C | 3278.2 | Semi standard non polar | 33892256 | Garbogiol,2TBDMS,isomer #1 | CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C4OC3=C2C1(C)C | 3525.7 | Semi standard non polar | 33892256 | Garbogiol,2TBDMS,isomer #2 | CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2C1(C)C | 3500.4 | Semi standard non polar | 33892256 | Garbogiol,2TBDMS,isomer #3 | CC1OC2=CC(O)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2C1(C)C | 3518.2 | Semi standard non polar | 33892256 | Garbogiol,3TBDMS,isomer #1 | CC1OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C4OC3=C2C1(C)C | 3777.5 | 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 - Garbogiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6t-0495000000-f6727f16ee42a9efd789 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Garbogiol GC-MS (3 TMS) - 70eV, Positive | splash10-00b9-1830980000-6be1c496d0dc9271934f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Garbogiol 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 - Garbogiol 10V, Positive-QTOF | splash10-004i-0009000000-452f3de8c8f31d2220b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 20V, Positive-QTOF | splash10-004i-0059000000-df13c68aff61982c493d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 40V, Positive-QTOF | splash10-014i-8980000000-0010220c18aa31eaca04 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 10V, Negative-QTOF | splash10-004i-0009000000-a5623e569f327cc91070 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 20V, Negative-QTOF | splash10-004i-0119000000-8b9b193917643344f08f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 40V, Negative-QTOF | splash10-0pdi-1941000000-24e14a8a87c31bd6469f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 10V, Positive-QTOF | splash10-004i-0009000000-469c8ff76acf89a49db2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 20V, Positive-QTOF | splash10-004i-0009000000-ea78d82b8365781dda40 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 40V, Positive-QTOF | splash10-116r-1696000000-65582bd0874a00719173 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 10V, Negative-QTOF | splash10-004i-0009000000-0447e52768356e443881 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 20V, Negative-QTOF | splash10-004i-0059000000-a2c774936661c820cc29 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Garbogiol 40V, Negative-QTOF | splash10-0096-1960000000-321e4b4ce8b52dd88bd1 | 2021-09-22 | 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 | FDB011178 |
---|
KNApSAcK ID | C00044777 |
---|
Chemspider ID | 35013554 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 15382978 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 174396 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
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.. .
|
---|