Record Information |
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Version | 2.0 |
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Created at | 2024-05-20 10:20:07 UTC |
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Updated at | 2024-11-01 00:37:39 UTC |
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NP-MRD ID | NP0333283 |
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Natural Product DOI | https://doi.org/10.57994/2634 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | neolinulicin D |
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Description | Neolinulicin D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on neolinulicin D. |
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Structure | C[C@@H](CCCO)C1=CC2=C(C=C1C)[C@@](CC[C@@H]2C(O)=O)(C(O)=O)C1=CC([C@@H](C)CCCO)=C(C)C=C1 InChI=1S/C30H40O6/c1-18(7-5-13-31)24-16-22(10-9-20(24)3)30(29(35)36)12-11-23(28(33)34)26-17-25(19(2)8-6-14-32)21(4)15-27(26)30/h9-10,15-19,23,31-32H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)/t18-,19-,23-,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H40O6 |
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Average Mass | 496.6440 Da |
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Monoisotopic Mass | 496.28249 Da |
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IUPAC Name | (1S,4S)-6-[(2S)-5-hydroxypentan-2-yl]-1-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-7-methyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylic acid |
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Traditional Name | (1S,4S)-6-[(2S)-5-hydroxypentan-2-yl]-1-{3-[(2S)-5-hydroxypentan-2-yl]-4-methylphenyl}-7-methyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CCCO)C1=CC2=C(C=C1C)[C@@](CC[C@@H]2C(O)=O)(C(O)=O)C1=CC([C@@H](C)CCCO)=C(C)C=C1 |
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InChI Identifier | InChI=1S/C30H40O6/c1-18(7-5-13-31)24-16-22(10-9-20(24)3)30(29(35)36)12-11-23(28(33)34)26-17-25(19(2)8-6-14-32)21(4)15-27(26)30/h9-10,15-19,23,31-32H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)/t18-,19-,23-,30-/m0/s1 |
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InChI Key | DJCYGXRQQMXRQS-GLBAWBEUSA-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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COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | Not Available | Tianjin University of Traditional Chinese Medicine | Zheng Niu | 2024-05-20 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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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japonica | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- 1-naphthalenecarboxylic acid or derivatives
- 1-naphthalenecarboxylic acid
- Tetralin
- Fatty alcohol
- Hydroxy fatty acid
- Branched fatty acid
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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