Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 02:44:34 UTC |
---|
Update Date | 2022-03-07 02:56:53 UTC |
---|
HMDB ID | HMDB0041097 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (E)-Antibiotic BE 23372M |
---|
Description | (E)-Antibiotic BE 23372M belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3 (E)-Antibiotic BE 23372M has been detected, but not quantified in, fats and oils. This could make (e)-antibiotic be 23372M a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Antibiotic BE 23372M. |
---|
Structure | OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1 InChI=1S/C17H12O6/c18-12-4-9(5-13(19)8-12)3-11-7-16(23-17(11)22)10-1-2-14(20)15(21)6-10/h1-8,18-21H/b11-3- |
---|
Synonyms | Not Available |
---|
Chemical Formula | C17H12O6 |
---|
Average Molecular Weight | 312.2736 |
---|
Monoisotopic Molecular Weight | 312.063388116 |
---|
IUPAC Name | (3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]-2,3-dihydrofuran-2-one |
---|
Traditional Name | (3Z)-5-(3,4-dihydroxyphenyl)-3-[(3,5-dihydroxyphenyl)methylidene]furan-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1=CC(\C=C2\C=C(OC2=O)C2=CC(O)=C(O)C=C2)=CC(O)=C1 |
---|
InChI Identifier | InChI=1S/C17H12O6/c18-12-4-9(5-13(19)8-12)3-11-7-16(23-17(11)22)10-1-2-14(20)15(21)6-10/h1-8,18-21H/b11-3- |
---|
InChI Key | NKCVEROYQKLTRJ-JYOAFUTRSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenols |
---|
Sub Class | Benzenediols |
---|
Direct Parent | Resorcinols |
---|
Alternative Parents | |
---|
Substituents | - Catechol
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- 2-furanone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enol ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 265 - 270 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(E)-Antibiotic BE 23372M,1TMS,isomer #1 | C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=C1 | 3452.1 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)=CC=C1O | 3349.4 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,1TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O | 3369.6 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TMS,isomer #1 | C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1 | 3377.4 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TMS,isomer #2 | C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=O)=C1 | 3372.7 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=O)=C1 | 3329.8 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O[Si](C)(C)C | 3293.0 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,3TMS,isomer #1 | C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1 | 3430.2 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,3TMS,isomer #2 | C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1 | 3403.3 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,3TMS,isomer #3 | C[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=O)=C1 | 3286.0 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,4TMS,isomer #1 | C[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C)=C1 | 3408.3 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=C1 | 3741.2 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)=CC=C1O | 3690.2 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O | 3715.3 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 3948.5 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=O)=C1 | 3963.3 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=C1 | 3921.7 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C/C(=C/C3=CC(O)=CC(O)=C3)C(=O)O2)C=C1O[Si](C)(C)C(C)(C)C | 3869.5 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 4206.5 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 4211.0 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=C1 | 4081.3 | Semi standard non polar | 33892256 | (E)-Antibiotic BE 23372M,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC(/C=C2/C=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=O)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 4350.7 | Semi standard non polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Antibiotic BE 23372M GC-MS (Non-derivatized) - 70eV, Positive | splash10-00lr-0940000000-8f5072fb999907dc1b95 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Antibiotic BE 23372M GC-MS (4 TMS) - 70eV, Positive | splash10-000f-1030090000-04572e6865ff06f81e63 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Antibiotic BE 23372M GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Antibiotic BE 23372M GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 10V, Positive-QTOF | splash10-03di-0239000000-fddfe3350951fc0fd2e7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Positive-QTOF | splash10-001i-0941000000-875ec5d9bc11cdbaf3d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Positive-QTOF | splash10-001i-3900000000-6806b1f440bf950ca9a0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 10V, Negative-QTOF | splash10-03di-0029000000-e21113ad3e411b1f559a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Negative-QTOF | splash10-03xr-0097000000-84c5c2d6e86fe2f7cc15 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Negative-QTOF | splash10-029i-0590000000-c63c2d2b1eb239879acb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 10V, Negative-QTOF | splash10-03di-0009000000-b504eaff11e6208b17b1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Negative-QTOF | splash10-01u0-0092000000-027e4fc8206ae6e9d33c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Negative-QTOF | splash10-004i-0190000000-5b1a5529435f53a3fe0f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 10V, Positive-QTOF | splash10-03di-0009000000-ea6ab14f22620900ef66 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 20V, Positive-QTOF | splash10-03dr-0094000000-2fabbeb7819c7fe93069 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Antibiotic BE 23372M 40V, Positive-QTOF | splash10-014i-0190000000-7b5bac2020e42b48ee1c | 2021-09-23 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB020979 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 30777536 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 131753025 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 174249 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
---|