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 17:48:17 UTC |
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Update Date | 2022-03-07 02:53:16 UTC |
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HMDB ID | HMDB0032173 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Bakers yeast extract |
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Description | Bakers yeast extract belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Bakers yeast extract is a weakly acidic compound (based on its pKa). It is used as a food additive . |
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Structure | OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2 InChI=1S/C19H14O2/c20-18(21)11-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)19(16)17/h1-10,17H,11H2,(H,20,21) |
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Synonyms | Value | Source |
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11H-Benzo[a]fluoren-11-ylacetic acid | HMDB | 2-{tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-yl}acetate | Generator |
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Chemical Formula | C19H14O2 |
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Average Molecular Weight | 274.3133 |
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Monoisotopic Molecular Weight | 274.099379692 |
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IUPAC Name | 2-{tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-yl}acetic acid |
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Traditional Name | tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaen-17-ylacetic acid |
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CAS Registry Number | 8013-01-2 |
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SMILES | OC(=O)CC1C2=CC=CC=C2C2=C1C1=CC=CC=C1C=C2 |
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InChI Identifier | InChI=1S/C19H14O2/c20-18(21)11-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)19(16)17/h1-10,17H,11H2,(H,20,21) |
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InChI Key | GQNBDGXKDJSVGQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Fluorenes |
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Sub Class | Not Available |
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Direct Parent | Fluorenes |
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Alternative Parents | |
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Substituents | - Fluorene
- Naphthalene
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, Positive | splash10-004j-0190000000-823eb1f0bfbc44b14869 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bakers yeast extract GC-MS (1 TMS) - 70eV, Positive | splash10-00c0-9163000000-f8752de81b5fef113973 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bakers yeast extract GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bakers yeast extract 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Positive-QTOF | splash10-056r-0090000000-cb0031e5095cdaeae48a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Positive-QTOF | splash10-004i-0090000000-7f0a3847e8add7502219 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Positive-QTOF | splash10-004i-2290000000-68e8d326747dff93c7ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Negative-QTOF | splash10-00fr-0090000000-a1167ed0ea9f180772bb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Negative-QTOF | splash10-00b9-0090000000-a330ddcca315adcdceb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Negative-QTOF | splash10-06vl-3090000000-4f714aaa67edf385b235 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Positive-QTOF | splash10-004i-0090000000-539cf3a4bc9dc97126d0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Positive-QTOF | splash10-004i-0090000000-94f5bcc8af54bd748ea2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Positive-QTOF | splash10-004i-0090000000-05e44da82e889aeebdf4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 10V, Negative-QTOF | splash10-00di-0090000000-859b0df98a228d675d41 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 20V, Negative-QTOF | splash10-004i-0090000000-19ab1e47b2c7ec112b5e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bakers yeast extract 40V, Negative-QTOF | splash10-004i-0090000000-561e3cf0020c0fd34428 | 2021-09-22 | Wishart Lab | View Spectrum |
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