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 23:00:29 UTC |
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Update Date | 2022-03-07 02:55:29 UTC |
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HMDB ID | HMDB0037750 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyclokievitone hydrate |
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Description | Cyclokievitone hydrate belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Cyclokievitone hydrate has been detected, but not quantified in, a few different foods, such as gram beans (Vigna mungo), lima beans (Phaseolus lunatus), and pulses. This could make cyclokievitone hydrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclokievitone hydrate. |
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Structure | CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1 InChI=1S/C20H20O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7,12,16,21-24H,6,8H2,1-2H3 |
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Synonyms | Value | Source |
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Cyclokievitone hydric acid | Generator |
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Chemical Formula | C20H20O7 |
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Average Molecular Weight | 372.3686 |
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Monoisotopic Molecular Weight | 372.120902994 |
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IUPAC Name | 5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one |
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Traditional Name | 5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one |
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CAS Registry Number | 104363-15-7 |
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SMILES | CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C20H20O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7,12,16,21-24H,6,8H2,1-2H3 |
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InChI Key | YBSZKJGFDYIZGI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | 8-prenylated isoflavanones |
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Alternative Parents | |
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Substituents | - 8-prenylated isoflavanone
- Pyranoisoflavonoid
- Hydroxyisoflavonoid
- Isoflavanol
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- 1-benzopyran
- Chromane
- Benzopyran
- Aryl ketone
- Aryl alkyl ketone
- Resorcinol
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Secondary alcohol
- Ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Alcohol
- 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 | Not Available |
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Experimental Molecular 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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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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Cyclokievitone hydrate,1TMS,isomer #1 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C | 3364.4 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,1TMS,isomer #2 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O | 3361.2 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,1TMS,isomer #3 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O | 3306.8 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,1TMS,isomer #4 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O | 3334.2 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TMS,isomer #1 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C | 3299.7 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TMS,isomer #2 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C | 3239.7 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TMS,isomer #3 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C | 3213.7 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TMS,isomer #4 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O | 3247.9 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TMS,isomer #5 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O | 3228.8 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TMS,isomer #6 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O | 3246.5 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TMS,isomer #1 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C | 3178.6 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TMS,isomer #2 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C | 3160.2 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TMS,isomer #3 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C | 3178.9 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TMS,isomer #4 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O | 3195.2 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,4TMS,isomer #1 | CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C | 3160.8 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,1TBDMS,isomer #1 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3614.6 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,1TBDMS,isomer #2 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O | 3601.3 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,1TBDMS,isomer #3 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O | 3541.9 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,1TBDMS,isomer #4 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O | 3566.2 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TBDMS,isomer #1 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3764.8 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TBDMS,isomer #2 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3744.6 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TBDMS,isomer #3 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3701.6 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TBDMS,isomer #4 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O | 3731.7 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TBDMS,isomer #5 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O | 3698.8 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,2TBDMS,isomer #6 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O | 3702.5 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TBDMS,isomer #1 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3850.2 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TBDMS,isomer #2 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3789.2 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TBDMS,isomer #3 | CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3837.3 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,3TBDMS,isomer #4 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O | 3836.4 | Semi standard non polar | 33892256 | Cyclokievitone hydrate,4TBDMS,isomer #1 | CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C | 3969.7 | Semi standard non polar | 33892256 |
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