Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:36:10 UTC |
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Update Date | 2022-03-07 02:54:34 UTC |
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HMDB ID | HMDB0035594 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bryononic acid |
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Description | Bryononic acid, also known as bryononate, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Bryononic acid has been detected, but not quantified in, fruits. This could make bryononic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bryononic acid. |
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Structure | CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33) |
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Synonyms | Value | Source |
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Bryononate | Generator | 3-oxo-8-Multifloren-29-Oic acid | HMDB | 2,4a,6a,9,9,12a,14a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylate | Generator |
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Chemical Formula | C30H46O3 |
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Average Molecular Weight | 454.6844 |
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Monoisotopic Molecular Weight | 454.344695338 |
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IUPAC Name | 2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid |
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Traditional Name | 2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid |
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CAS Registry Number | 24480-44-2 |
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SMILES | CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O |
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InChI Identifier | InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33) |
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InChI Key | XKLPFWHBIRYSNP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 244 - 245 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Bryononic acid,1TMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(=O)C(C)(C)C1CC4 | 3646.9 | Semi standard non polar | 33892256 | Bryononic acid,1TMS,isomer #2 | CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC4 | 3747.9 | Semi standard non polar | 33892256 | Bryononic acid,2TMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC4 | 3657.8 | Semi standard non polar | 33892256 | Bryononic acid,2TMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC4 | 3450.2 | Standard non polar | 33892256 | Bryononic acid,1TBDMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(=O)C(C)(C)C1CC4 | 3891.8 | Semi standard non polar | 33892256 | Bryononic acid,1TBDMS,isomer #2 | CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC4 | 3968.9 | Semi standard non polar | 33892256 | Bryononic acid,2TBDMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC4 | 4125.8 | Semi standard non polar | 33892256 | Bryononic acid,2TBDMS,isomer #1 | CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC4 | 3854.8 | Standard non polar | 33892256 |
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