Record Information |
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Version | 2.0 |
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Created at | 2021-06-19 17:19:29 UTC |
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Updated at | 2021-06-29 23:49:51 UTC |
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NP-MRD ID | NP0025126 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | metachromin L |
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Provided By | JEOL Database |
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Description | metachromin L is found in Spongia sp. It was first documented in 2007 (Takahashi, Y., et al.). |
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Structure | [H]OC(=O)C([H])([H])N([H])C1=C([H])C(=O)C(O[H])=C(C1=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C(=C([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] InChI=1S/C23H31NO5/c1-14(9-11-23(4)10-5-6-15(2)16(23)3)7-8-17-21(28)18(24-13-20(26)27)12-19(25)22(17)29/h7,12,15,24,29H,3,5-6,8-11,13H2,1-2,4H3,(H,26,27)/b14-7+/t15-,23-/m1/s1 |
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Synonyms | Value | Source |
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2-({5-[(2E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetate | Generator |
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Chemical Formula | C23H31NO5 |
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Average Mass | 401.5030 Da |
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Monoisotopic Mass | 401.22022 Da |
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IUPAC Name | 2-({5-[(2E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetic acid |
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Traditional Name | ({5-[(2E)-5-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]-3-methylpent-2-en-1-yl]-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C([H])([H])N([H])C1=C([H])C(=O)C(O[H])=C(C1=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C(=C([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C23H31NO5/c1-14(9-11-23(4)10-5-6-15(2)16(23)3)7-8-17-21(28)18(24-13-20(26)27)12-19(25)22(17)29/h7,12,15,24,29H,3,5-6,8-11,13H2,1-2,4H3,(H,26,27)/b14-7+/t15-,23-/m1/s1 |
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InChI Key | UROJLZLBFBJHLR-SJQLYEFGSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3 / CD3OD (65:5), simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Spongia sp. | JEOL database | - Takahashi, Y., et al, Tetrahedron 63, 8770 (2007)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. |
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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 | Quinone and hydroquinone lipids |
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Direct Parent | Prenylquinones |
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Alternative Parents | |
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Substituents | - Prenylbenzoquinone
- Alpha-amino acid
- Alpha-amino acid or derivatives
- P-benzoquinone
- Quinone
- Vinylogous amide
- Vinylogous acid
- Amino acid or derivatives
- Amino acid
- Ketone
- Cyclic ketone
- Carboxylic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Enamine
- Enol
- Monocarboxylic acid or derivatives
- Secondary amine
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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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