Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:04:59 UTC |
---|
Update date | 2019-11-26 02:56:30 UTC |
---|
Primary ID | FDB001471 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Butin |
---|
Description | Butin, also known as (-)-butin or 7,3',4'-trihydroxyflavanone, is a member of the class of compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. Thus, butin is considered to be a flavonoid lipid molecule. Butin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Butin can be found in mango, which makes butin a potential biomarker for the consumption of this food product. Butin may refer to: Butin is the mountain located in Pendro Butin (molecule), a flavanone Aleksandr Butin (born 1985), Russian professional football player Origny-le-Butin, a commune in the Orne department in northwestern France Butin, a village in Gătaia town, Timiş County, Romania . |
---|
CAS Number | 492-14-8 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C15H12O5 |
---|
IUPAC name | (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
---|
InChI Identifier | InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 |
---|
InChI Key | MJBPUQUGJNAPAZ-AWEZNQCLSA-N |
---|
Isomeric SMILES | OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC=C(O)C(O)=C1 |
---|
Average Molecular Weight | 272.2528 |
---|
Monoisotopic Molecular Weight | 272.068473494 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavans |
---|
Direct Parent | Flavanones |
---|
Alternative Parents | |
---|
Substituents | - 3'-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- Flavanone
- Hydroxyflavonoid
- Chromone
- Chromane
- Benzopyran
- 1-benzopyran
- Catechol
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Ketone
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Ontology | No ontology term |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
EI-MS | Mass Spectrum (Electron Ionization) | Not Available | 2022-08-06 | View Spectrum | Predicted GC-MS | Butin, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0390000000-6b773ab0d0c3c7a2968d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-0970000000-e99edc0604a78544774a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00a9-6900000000-5ac7f141500cb52b47d5 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-39fa3ca8f749a13bce44 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0390000000-c8deeca009eb13dd4f38 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05n3-5920000000-8f20e4db2f7196e82300 | 2016-08-03 | View Spectrum |
|
---|
NMR | |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C09614 |
---|
Pubchem Compound ID | 92775 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00000945 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Butin |
---|
Phenol-Explorer Metabolite ID | 912 |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
|
---|