Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:33:59 UTC |
---|
Update Date | 2022-03-07 02:52:23 UTC |
---|
HMDB ID | HMDB0029984 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 1-Isomangostin hydrate |
---|
Description | 1-Isomangostin hydrate belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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. Based on a literature review very few articles have been published on 1-Isomangostin hydrate. |
---|
Structure | COC1=C(CCC(C)(C)O)C2=C(OC3=C(C2=O)C2=C(CCC(C)(C)O2)C(O)=C3)C=C1O InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3 |
---|
Synonyms | Value | Source |
---|
1-Isomangostin hydric acid | Generator |
|
---|
Chemical Formula | C24H28O7 |
---|
Average Molecular Weight | 428.4749 |
---|
Monoisotopic Molecular Weight | 428.18350325 |
---|
IUPAC Name | 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one |
---|
Traditional Name | 5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydro-1,7-dioxatetraphen-12-one |
---|
CAS Registry Number | 26063-95-6 |
---|
SMILES | COC1=C(CCC(C)(C)O)C2=C(OC3=C(C2=O)C2=C(CCC(C)(C)O2)C(O)=C3)C=C1O |
---|
InChI Identifier | InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3 |
---|
InChI Key | QEERGWNVXZILOR-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-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 | 8-prenylated xanthones |
---|
Alternative Parents | |
---|
Substituents | - 8-prenylated xanthone
- Pyranoxanthone
- 2,2-dimethyl-1-benzopyran
- Chromone
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Tertiary alcohol
- Ether
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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 | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 261 - 263 °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 |
---|
1-Isomangostin hydrate,1TMS,isomer #1 | COC1=C(O)C=C2OC3=CC(O)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C | 3423.9 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,1TMS,isomer #2 | COC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O | 3375.4 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,1TMS,isomer #3 | COC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O | 3353.3 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,2TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2OC3=CC(O)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C | 3385.0 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,2TMS,isomer #2 | COC1=C(O)C=C2OC3=CC(O[Si](C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C | 3392.9 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,2TMS,isomer #3 | COC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O | 3353.5 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,3TMS,isomer #1 | COC1=C(O[Si](C)(C)C)C=C2OC3=CC(O[Si](C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C | 3385.3 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,1TBDMS,isomer #1 | COC1=C(O)C=C2OC3=CC(O)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C | 3651.4 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,1TBDMS,isomer #2 | COC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O | 3565.9 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,1TBDMS,isomer #3 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O | 3556.0 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,2TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C | 3818.0 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,2TBDMS,isomer #2 | COC1=C(O)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C | 3843.5 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,2TBDMS,isomer #3 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O | 3733.5 | Semi standard non polar | 33892256 | 1-Isomangostin hydrate,3TBDMS,isomer #1 | COC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=CC(O[Si](C)(C)C(C)(C)C)=C4CCC(C)(C)OC4=C3C(=O)C2=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C | 4019.1 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1-Isomangostin hydrate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bt9-9037700000-ba80a1c8870d3301be6a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Isomangostin hydrate GC-MS (3 TMS) - 70eV, Positive | splash10-0059-4200039000-e41ec0314f2fc50cb5a5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Isomangostin hydrate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Isomangostin hydrate 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-Isomangostin hydrate 10V, Positive-QTOF | splash10-03di-0005900000-16b3ccd2c4549c3bb08d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 20V, Positive-QTOF | splash10-0ab9-1009100000-53c9a80c8202909da571 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 40V, Positive-QTOF | splash10-0ap0-2019000000-597b103c6a022848079a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 10V, Negative-QTOF | splash10-004i-0001900000-73d1d117bca69ca9e649 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 20V, Negative-QTOF | splash10-05di-0007900000-22a0f14b08a04419483d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 40V, Negative-QTOF | splash10-004m-0259000000-c9a4a62649fed32cbd9f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 10V, Positive-QTOF | splash10-08i0-0003900000-e0d756c95e6b8565d46d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 20V, Positive-QTOF | splash10-0a4i-0019100000-e54e2926af97a4d549ff | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 40V, Positive-QTOF | splash10-002r-0029000000-b386af622e7c827e36b5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 10V, Negative-QTOF | splash10-004i-0000900000-9957a11a35e6d24b521a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 20V, Negative-QTOF | splash10-004i-0004900000-e6d57ee7c09bd9bcb521 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Isomangostin hydrate 40V, Negative-QTOF | splash10-0f9i-0029200000-1a5ea179bb410fd199b2 | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|