| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 02:02:31 UTC |
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| Updated at | 2022-04-29 02:02:31 UTC |
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| NP-MRD ID | NP0081058 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (-)-Debromohamigeran E |
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| Description | Debromohamigeran E belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. (-)-Debromohamigeran E is found in Hamigera tarangaensis. (-)-Debromohamigeran E was first documented in 2015 (PMID: 26125083). Based on a literature review very few articles have been published on Debromohamigeran E. |
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| Structure | CC(C)[C@H]1CC[C@](C)([C@H]1C1=C(C(O)=O)C(O)=CC(C)=C1)C(O)=O InChI=1S/C18H24O5/c1-9(2)11-5-6-18(4,17(22)23)15(11)12-7-10(3)8-13(19)14(12)16(20)21/h7-9,11,15,19H,5-6H2,1-4H3,(H,20,21)(H,22,23)/t11-,15-,18-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C18H24O5 |
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| Average Mass | 320.3850 Da |
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| Monoisotopic Mass | 320.16237 Da |
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| IUPAC Name | 2-[(1R,2R,5R)-2-carboxy-2-methyl-5-(propan-2-yl)cyclopentyl]-6-hydroxy-4-methylbenzoic acid |
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| Traditional Name | 2-[(1R,2R,5R)-2-carboxy-5-isopropyl-2-methylcyclopentyl]-6-hydroxy-4-methylbenzoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)[C@H]1CC[C@](C)([C@H]1C1=C(C(O)=O)C(O)=CC(C)=C1)C(O)=O |
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| InChI Identifier | InChI=1S/C18H24O5/c1-9(2)11-5-6-18(4,17(22)23)15(11)12-7-10(3)8-13(19)14(12)16(20)21/h7-9,11,15,19H,5-6H2,1-4H3,(H,20,21)(H,22,23)/t11-,15-,18-/m1/s1 |
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| InChI Key | MBYBTLXXBFIRFE-PZDGAKPMSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 | | Species Name | Source | Reference |
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| Hamigera tarangaensis | - | |
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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
- Hydroxybenzoic acid
- Salicylic acid
- Salicylic acid or derivatives
- Monocyclic monoterpenoid
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- M-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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