Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 09:20:40 UTC |
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Updated at | 2022-09-12 09:20:40 UTC |
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NP-MRD ID | NP0327098 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3r,3ar,5ar,5br,7as,11as,11br,13as,13br)-3-isopropyl-3a,5a,7a,11b,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,10h,11h,11ah,12h,13h,13bh-cyclopenta[a]chrysene-8-carboxylic acid |
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Description | (1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-17-ene-18-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,3ar,5ar,5br,7as,11as,11br,13as,13br)-3-isopropyl-3a,5a,7a,11b,13a-pentamethyl-1h,2h,3h,4h,5h,5bh,6h,7h,10h,11h,11ah,12h,13h,13bh-cyclopenta[a]chrysene-8-carboxylic acid is found in Adiantum pedatum. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-17-ene-18-carboxylic acid (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840). |
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Structure | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@@]4(C)[C@@H](CCC=C4C(O)=O)[C@]3(C)CC[C@@]21C InChI=1S/C30H48O2/c1-19(2)20-11-12-23-27(20,4)15-17-30(7)24-13-14-26(3)21(25(31)32)9-8-10-22(26)28(24,5)16-18-29(23,30)6/h9,19-20,22-24H,8,10-18H2,1-7H3,(H,31,32)/t20-,22-,23-,24-,26-,27-,28+,29+,30-/m1/s1 |
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Synonyms | Value | Source |
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(1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-Pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicos-17-ene-18-carboxylate | Generator |
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Chemical Formula | C30H48O2 |
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Average Mass | 440.7120 Da |
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Monoisotopic Mass | 440.36543 Da |
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IUPAC Name | (1R,2R,5R,6R,9R,10S,13R,14S,19S)-2,5,10,13,19-pentamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-17-ene-18-carboxylic acid |
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Traditional Name | (1R,2R,5R,6R,9R,10S,13R,14S,19S)-6-isopropyl-2,5,10,13,19-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-17-ene-18-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@@H]3CC[C@@]4(C)[C@@H](CCC=C4C(O)=O)[C@]3(C)CC[C@@]21C |
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InChI Identifier | InChI=1S/C30H48O2/c1-19(2)20-11-12-23-27(20,4)15-17-30(7)24-13-14-26(3)21(25(31)32)9-8-10-22(26)28(24,5)16-18-29(23,30)6/h9,19-20,22-24H,8,10-18H2,1-7H3,(H,31,32)/t20-,22-,23-,24-,26-,27-,28+,29+,30-/m1/s1 |
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InChI Key | BCOYSKCANMKRJB-PBNFTRGNSA-N |
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Experimental Spectra |
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| Not Available | 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Steroid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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