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 19:33:47 UTC |
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Update Date | 2022-03-07 02:54:11 UTC |
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HMDB ID | HMDB0034665 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Artonin A |
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Description | Artonin A belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Artonin A has been detected, but not quantified in, fruits. This could make artonin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Artonin A. |
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Structure | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C1C(O)=CC(O)=C4OC3(C)C)C2=O InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H30O7 |
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Average Molecular Weight | 502.555 |
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Monoisotopic Molecular Weight | 502.199153314 |
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IUPAC Name | 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one |
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Traditional Name | 12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one |
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CAS Registry Number | 124721-15-9 |
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SMILES | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C1C(O)=CC(O)=C4OC3(C)C)C2=O |
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InChI Identifier | InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3 |
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InChI Key | CYONWSIQFYQFOS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Pyranoxanthones |
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Alternative Parents | |
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Substituents | - Pyranoxanthone
- Naphthopyranone
- Naphthopyran
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- 1-naphthol
- Naphthalene
- Coumaran
- Alkyl aryl ether
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Polyol
- Oxacycle
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Not Available |
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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 | 239 - 240 °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 | | Show more...
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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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Artonin A,1TMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O)=CC(O)=C14)C2=O | 3796.3 | Semi standard non polar | 33892256 | Artonin A,1TMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O)=CC(O[Si](C)(C)C)=C14)C2=O | 3834.8 | Semi standard non polar | 33892256 | Artonin A,1TMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C)=CC(O)=C14)C2=O | 3832.7 | Semi standard non polar | 33892256 | Artonin A,2TMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O)=CC(O[Si](C)(C)C)=C14)C2=O | 3760.7 | Semi standard non polar | 33892256 | Artonin A,2TMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C)=CC(O)=C14)C2=O | 3743.3 | Semi standard non polar | 33892256 | Artonin A,2TMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C14)C2=O | 3774.2 | Semi standard non polar | 33892256 | Artonin A,3TMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C14)C2=O | 3729.5 | Semi standard non polar | 33892256 | Artonin A,1TBDMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O)=CC(O)=C14)C2=O | 4020.3 | Semi standard non polar | 33892256 | Artonin A,1TBDMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C14)C2=O | 4061.7 | Semi standard non polar | 33892256 | Artonin A,1TBDMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C14)C2=O | 4062.9 | Semi standard non polar | 33892256 | Artonin A,2TBDMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C14)C2=O | 4172.2 | Semi standard non polar | 33892256 | Artonin A,2TBDMS,isomer #2 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O)=C14)C2=O | 4160.8 | Semi standard non polar | 33892256 | Artonin A,2TBDMS,isomer #3 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C14)C2=O | 4194.6 | Semi standard non polar | 33892256 | Artonin A,3TBDMS,isomer #1 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O[Si](C)(C)C(C)(C)C)C2=C1OC1=C(CC3C4=C(OC3(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C14)C2=O | 4303.4 | Semi standard non polar | 33892256 |
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