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 23:23:51 UTC |
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Update Date | 2022-03-07 02:55:38 UTC |
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HMDB ID | HMDB0038113 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Deoxykievitone hydrate |
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Description | 5-Deoxykievitone 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. 5-Deoxykievitone hydrate has been detected, but not quantified in, gram beans (Vigna mungo) and pulses. This could make 5-deoxykievitone hydrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Deoxykievitone hydrate. |
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Structure | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1 InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3 |
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Synonyms | Value | Source |
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5-Deoxykievitone hydric acid | Generator | 7,2',4'-Trihydroxy-8-(3-hydroxy-3-methylbutyl)isoflavanone | HMDB |
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Chemical Formula | C20H22O6 |
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Average Molecular Weight | 358.3851 |
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Monoisotopic Molecular Weight | 358.141638436 |
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IUPAC Name | 3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-hydroxy-3-methylbutyl)-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 5-deoxykievitone hydrate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C2=O)C1=C(O)C=C(O)C=C1 |
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InChI Identifier | InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3 |
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InChI Key | BYQKGWSQMLLYGJ-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
- Hydroxyisoflavonoid
- Isoflavanol
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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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5-Deoxykievitone hydrate,1TMS,isomer #1 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C | 3366.2 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,1TMS,isomer #2 | CC(C)(O)CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O | 3223.2 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,1TMS,isomer #3 | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O | 3213.3 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,1TMS,isomer #4 | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O | 3231.6 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TMS,isomer #1 | CC(C)(CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C | 3259.6 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TMS,isomer #2 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)O[Si](C)(C)C | 3251.3 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TMS,isomer #3 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)O[Si](C)(C)C | 3244.3 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TMS,isomer #4 | CC(C)(O)CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O | 3128.7 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TMS,isomer #5 | CC(C)(O)CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O | 3118.0 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TMS,isomer #6 | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O | 3105.5 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TMS,isomer #1 | CC(C)(CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O)O[Si](C)(C)C | 3161.0 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TMS,isomer #2 | CC(C)(CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O)O[Si](C)(C)C | 3141.8 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TMS,isomer #3 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)O[Si](C)(C)C | 3138.8 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TMS,isomer #4 | CC(C)(O)CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O | 3066.2 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,4TMS,isomer #1 | CC(C)(CCC1=C(O[Si](C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O)O[Si](C)(C)C | 3136.4 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,1TBDMS,isomer #1 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C(C)(C)C | 3638.2 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,1TBDMS,isomer #2 | CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O | 3493.8 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,1TBDMS,isomer #3 | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O | 3477.4 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,1TBDMS,isomer #4 | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O | 3503.1 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TBDMS,isomer #1 | CC(C)(CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O)C2=O)O[Si](C)(C)C(C)(C)C | 3781.5 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TBDMS,isomer #2 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)O[Si](C)(C)C(C)(C)C | 3798.4 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TBDMS,isomer #3 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)O[Si](C)(C)C(C)(C)C | 3766.4 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TBDMS,isomer #4 | CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O | 3617.4 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TBDMS,isomer #5 | CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O | 3585.0 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,2TBDMS,isomer #6 | CC(C)(O)CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O | 3589.1 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TBDMS,isomer #1 | CC(C)(CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O)O[Si](C)(C)C(C)(C)C | 3881.2 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TBDMS,isomer #2 | CC(C)(CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O)O[Si](C)(C)C(C)(C)C | 3827.0 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TBDMS,isomer #3 | CC(C)(CCC1=C(O)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)O[Si](C)(C)C(C)(C)C | 3847.3 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,3TBDMS,isomer #4 | CC(C)(O)CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O | 3718.5 | Semi standard non polar | 33892256 | 5-Deoxykievitone hydrate,4TBDMS,isomer #1 | CC(C)(CCC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O)O[Si](C)(C)C(C)(C)C | 3966.2 | Semi standard non polar | 33892256 |
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