Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 21:12:36 UTC |
---|
Update Date | 2022-03-07 02:54:48 UTC |
---|
HMDB ID | HMDB0036146 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | 6-Angeloylfuranofukinol |
---|
Description | 6-Angeloylfuranofukinol belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review a small amount of articles have been published on 6-Angeloylfuranofukinol. |
---|
Structure | C\C=C(/C)C(=O)OC1C2=C(CC3CCC(O)C(C)C13C)OC=C2C InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+ |
---|
Synonyms | Value | Source |
---|
6-Hydroxy-3,4a,5-trimethyl-4H,4ah,5H,6H,7H,8H,8ah,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoic acid | HMDB |
|
---|
Chemical Formula | C20H28O4 |
---|
Average Molecular Weight | 332.4339 |
---|
Monoisotopic Molecular Weight | 332.198759384 |
---|
IUPAC Name | 6-hydroxy-3,4a,5-trimethyl-4H,4aH,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate |
---|
Traditional Name | 6-hydroxy-3,4a,5-trimethyl-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C\C=C(/C)C(=O)OC1C2=C(CC3CCC(O)C(C)C13C)OC=C2C |
---|
InChI Identifier | InChI=1S/C20H28O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-7-8-15(21)13(4)20(14,18)5/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6+ |
---|
InChI Key | QSXNOUPYXMWUKT-IZZDOVSWSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Furoeremophilane sesquiterpenoid
- Naphthofuran
- Benzofuran
- Fatty acid ester
- Fatty acyl
- Cyclic alcohol
- Heteroaromatic compound
- Furan
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 6-Angeloylfuranofukinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-05o0-9053000000-be01ea31423dfe805803 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Angeloylfuranofukinol GC-MS (1 TMS) - 70eV, Positive | splash10-0569-9225000000-910ac19c39e5979dbf9a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Angeloylfuranofukinol 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 - 6-Angeloylfuranofukinol 10V, Positive-QTOF | splash10-00lr-2039000000-2b969d352b2c0472963b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 20V, Positive-QTOF | splash10-001i-9562000000-5eebc899456b45e0d658 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 40V, Positive-QTOF | splash10-0kai-9210000000-0e69aad016e0a7b82b55 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 10V, Negative-QTOF | splash10-001i-1019000000-609104691c0fca84352a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 20V, Negative-QTOF | splash10-001i-7059000000-4e04a0087e62ad93ddd6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 40V, Negative-QTOF | splash10-05nb-7290000000-86b5266725199b58e795 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 10V, Negative-QTOF | splash10-001j-7039000000-f71ac89f2443e259a1a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 20V, Negative-QTOF | splash10-001j-9056000000-9a79012566eb09266356 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 40V, Negative-QTOF | splash10-0pb9-9000000000-aa5880a0b8fe9ddffe66 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 10V, Positive-QTOF | splash10-00lr-0094000000-626cad1dbd0e012997c2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 20V, Positive-QTOF | splash10-0159-0194000000-2b6fa55833db6793f0aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Angeloylfuranofukinol 40V, Positive-QTOF | splash10-0a4i-8491000000-ae31a375e4155bf3f6e6 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|