Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:19:45 UTC |
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Updated at | 2022-09-11 03:19:45 UTC |
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NP-MRD ID | NP0309044 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-en-1-yl)-3-(2-methylprop-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione |
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Description | 7-(3,4-Dihydroxybenzoyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-en-1-yl)-3-(2-methylprop-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]Tridec-6-ene-8,13-dione belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-en-1-yl)-3-(2-methylprop-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione is found in Garcinia xanthochymus. 7-(3,4-Dihydroxybenzoyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-en-1-yl)-3-(2-methylprop-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]Tridec-6-ene-8,13-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=C)CC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O)C(O)=C4)=C2OC1(C)C)C3=O InChI=1S/C37H48O6/c1-21(2)11-13-25-19-36-20-26(17-23(5)6)35(9,10)43-32(36)29(30(40)24-12-14-27(38)28(39)18-24)31(41)37(33(36)42,34(25,7)8)16-15-22(3)4/h11-12,14-15,18,25-26,38-39H,5,13,16-17,19-20H2,1-4,6-10H3 |
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Synonyms | Not Available |
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Chemical Formula | C37H48O6 |
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Average Mass | 588.7850 Da |
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Monoisotopic Mass | 588.34509 Da |
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IUPAC Name | 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-en-1-yl)-3-(2-methylprop-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione |
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Traditional Name | 7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-en-1-yl)-3-(2-methylprop-2-en-1-yl)-5-oxatricyclo[7.3.1.0¹,⁶]tridec-6-ene-8,13-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(=C)CC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O)C(O)=C4)=C2OC1(C)C)C3=O |
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InChI Identifier | InChI=1S/C37H48O6/c1-21(2)11-13-25-19-36-20-26(17-23(5)6)35(9,10)43-32(36)29(30(40)24-12-14-27(38)28(39)18-24)31(41)37(33(36)42,34(25,7)8)16-15-22(3)4/h11-12,14-15,18,25-26,38-39H,5,13,16-17,19-20H2,1-4,6-10H3 |
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InChI Key | ZRKHHCSRKPMCBJ-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- Benzoyl
- Catechol
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Phenol
- Monocyclic benzene moiety
- Oxane
- Benzenoid
- Vinylogous ester
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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