| Record Information |
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| Version | 2.0 |
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| Created at | 2022-03-17 20:55:16 UTC |
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| Updated at | 2022-03-17 20:55:16 UTC |
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| NP-MRD ID | NP0048361 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Cyclocalamin |
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| Description | Piperenol B belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Piperenol B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Piperenol B has been detected, but not quantified in, herbs and spices. Cyclocalamin is found in Citrus reticulata var. austera x Fortunella sp. and Skimmia japonica. This could make piperenol b a potential biomarker for the consumption of these foods. |
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| Structure | COC(=O)CC1OC(C)(C)C2C(=O)C(O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3 |
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| Synonyms | | Value | Source |
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| Methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetic acid | Generator |
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| Chemical Formula | C27H34O9 |
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| Average Mass | 502.5535 Da |
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| Monoisotopic Mass | 502.22028 Da |
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| IUPAC Name | methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate |
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| Traditional Name | methyl 2-[7-(furan-3-yl)-18-hydroxy-1,8,12,15,15-pentamethyl-5,17-dioxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-13-yl]acetate |
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| CAS Registry Number | 74751-39-6 |
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| SMILES | COC(=O)CC1OC(C)(C)C2C(=O)C(O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C |
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| InChI Identifier | InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,18-21,30H,7,9,11H2,1-6H3 |
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| InChI Key | QZEZEIDFGQZYKE-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 benzoic acid esters. These are ester derivatives of benzoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Benzoic acid esters |
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| Alternative Parents | |
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| Substituents | - Benzoate ester
- Benzoyl
- Dicarboxylic acid or derivatives
- Cyclitol or derivatives
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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