| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:10:23 UTC |
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| Updated at | 2022-09-12 14:10:23 UTC |
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| NP-MRD ID | NP0329621 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1r,4s,5r,9s,10s,12s,13s)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene-5-carboxylic acid |
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| Description | (1R,4S,5R,9S,10S,12S,13S)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadec-14-ene-5-carboxylic acid 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 (1R,4S,5R,9S,10S,12S,13S)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadec-14-ene-5-carboxylic acid. |
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| Structure | C[C@@]12C[C@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(O)=O)[C@@H]3C[C@@H]1O)C=C2 InChI=1S/C20H30O3/c1-17-9-10-20(12-17)8-5-13-18(2,14(20)11-15(17)21)6-4-7-19(13,3)16(22)23/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18+,19+,20-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1R,4S,5R,9S,10S,12S,13S)-12-Hydroxy-5,9,13-trimethyltetracyclo[11.2.1.0,.0,]hexadec-14-ene-5-carboxylate | Generator |
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| Chemical Formula | C20H30O3 |
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| Average Mass | 318.4570 Da |
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| Monoisotopic Mass | 318.21949 Da |
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| IUPAC Name | (1R,4S,5R,9S,10S,12S,13S)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-5-carboxylic acid |
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| Traditional Name | (1R,4S,5R,9S,10S,12S,13S)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-ene-5-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@]12C[C@]3(CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(O)=O)[C@@H]3C[C@@H]1O)C=C2 |
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| InChI Identifier | InChI=1S/C20H30O3/c1-17-9-10-20(12-17)8-5-13-18(2,14(20)11-15(17)21)6-4-7-19(13,3)16(22)23/h9-10,13-15,21H,4-8,11-12H2,1-3H3,(H,22,23)/t13-,14-,15-,17+,18+,19+,20-/m0/s1 |
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| InChI Key | AMWMHSPIXDEJLI-SBPXRTMWSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | 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
- Beyerane diterpenoid
- Cyclic alcohol
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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