Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 09:10:17 UTC |
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Updated at | 2022-09-12 09:10:18 UTC |
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NP-MRD ID | NP0327010 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r)-2-[(3r,3ar,6s,7s,9br)-6-(2-carboxyethyl)-7-ethenyl-3a,6,9b-trimethyl-1h,2h,3h,4h,7h,8h-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
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Description | (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-7-ethenyl-3a,6,9b-trimethyl-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-7-ethenyl-3a,6,9b-trimethyl-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840). |
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Structure | CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@@H](C=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O InChI=1S/C30H44O4/c1-8-21-10-12-25-24(28(21,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)22(27(33)34)11-9-20(4)19(2)3/h8,12,14,19,21-23H,1,4,9-11,13,15-18H2,2-3,5-7H3,(H,31,32)(H,33,34)/t21-,22-,23-,28+,29-,30+/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-[(3R,3AR,6S,7S,9BR)-6-(2-carboxyethyl)-7-ethenyl-3a,6,9b-trimethyl-1H,2H,3H,3ah,4H,6H,7H,8H,9BH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate | Generator |
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Chemical Formula | C30H44O4 |
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Average Mass | 468.6780 Da |
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Monoisotopic Mass | 468.32396 Da |
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IUPAC Name | (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-7-ethenyl-3a,6,9b-trimethyl-1H,2H,3H,3aH,4H,6H,7H,8H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
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Traditional Name | (2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-7-ethenyl-3a,6,9b-trimethyl-1H,2H,3H,4H,7H,8H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=CC[C@@H](C=C)[C@](C)(CCC(O)=O)C3=CC[C@]12C)C(O)=O |
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InChI Identifier | InChI=1S/C30H44O4/c1-8-21-10-12-25-24(28(21,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)22(27(33)34)11-9-20(4)19(2)3/h8,12,14,19,21-23H,1,4,9-11,13,15-18H2,2-3,5-7H3,(H,31,32)(H,33,34)/t21-,22-,23-,28+,29-,30+/m1/s1 |
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InChI Key | IDLSIHOLGUQNMM-MQQZDLKESA-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 sesquiterpenoids. These are terpenes with three 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 | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Medium-chain fatty acid
- Branched fatty acid
- Methyl-branched fatty acid
- Dicarboxylic acid or derivatives
- Unsaturated fatty acid
- Fatty acyl
- Fatty acid
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic 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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General References | - Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
- Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
- Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
- Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
- Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
- LOTUS database [Link]
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