Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 15:35:53 UTC |
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Updated at | 2022-09-12 15:35:54 UTC |
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NP-MRD ID | NP0330344 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(7-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one |
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Description | 14-(7-Hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-(7-hydroxy-6-methylhept-5-en-2-yl)-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Abies koreana. 14-(7-Hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCC=C(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25,31H,8,10,12-19H2,1-7H3 |
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Synonyms | Not Available |
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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 | 14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one |
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Traditional Name | 14-(7-hydroxy-6-methylhept-5-en-2-yl)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC=C(C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25,31H,8,10,12-19H2,1-7H3 |
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InChI Key | KDAKWQOIKLMZTC-UHFFFAOYSA-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
- 26-hydroxysteroid
- Hydroxy bile acid, alcohol, or derivatives
- Monohydroxy bile acid, alcohol, or derivatives
- Cholane-skeleton
- Bile acid, alcohol, or derivatives
- 3-oxo-delta-7-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-7-steroid
- Steroid
- Fatty alcohol
- Fatty acyl
- Ketone
- Cyclic ketone
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Organic oxide
- 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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