Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 00:16:53 UTC |
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Updated at | 2022-09-12 00:16:53 UTC |
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NP-MRD ID | NP0321852 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3r,7e)-1-[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl]oxysulfonic acid |
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Description | CHEMBL1615641 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. It was first documented in 2002 (PMID: 31593387). Based on a literature review a significant number of articles have been published on CHEMBL1615641 (PMID: 27253005) (PMID: 27583328) (PMID: 36127157) (PMID: 36127156). |
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Structure | C[C@H](CCC\C(C)=C\CC1=CC(O)=CC=C1O)[C@@H](C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)OS(O)(=O)=O InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36)/b21-11+/t23-,26+,28-,29+,31-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H48O6S |
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Average Mass | 548.7800 Da |
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Monoisotopic Mass | 548.31716 Da |
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IUPAC Name | {[(2R,3R,7E)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl]oxy}sulfonic acid |
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Traditional Name | [(2R,3R,7E)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-9-(2,5-dihydroxyphenyl)-3,7-dimethylnon-7-en-2-yl]oxysulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](CCC\C(C)=C\CC1=CC(O)=CC=C1O)[C@@H](C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C31H48O6S/c1-21(11-13-24-19-25(32)14-15-27(24)33)9-7-10-23(3)28(37-38(34,35)36)20-26-22(2)12-16-29-30(4,5)17-8-18-31(26,29)6/h11,14-15,19,23,26,28-29,32-33H,2,7-10,12-13,16-18,20H2,1,3-6H3,(H,34,35,36)/b21-11+/t23-,26+,28-,29+,31-/m1/s1 |
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InChI Key | BYLGQJGORKATOK-JWMGXGOZSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. |
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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 | Sesterterpenoids |
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Direct Parent | Sesterterpenoids |
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Alternative Parents | |
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Substituents | - Sesterterpenoid
- Prenylbenzoquinol
- Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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