Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:07:45 UTC |
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Update date | 2015-07-21 06:56:57 UTC |
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Primary ID | FDB022058 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 7-Hydroxy-3-oxocholanoic acid |
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Description | 7-Hydroxy-3-oxocholanoic acid belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review a significant number of articles have been published on 7-Hydroxy-3-oxocholanoic acid. |
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CAS Number | 77059-13-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C24H38O4 |
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IUPAC name | (4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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InChI Identifier | InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17?,18+,19+,20+,22+,23+,24-/m1/s1 |
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InChI Key | KNVADAPHVNKTEP-MKYSPFRDSA-N |
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Isomeric SMILES | [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])CC(=O)CC[C@]12C |
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Average Molecular Weight | 390.5561 |
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Monoisotopic Molecular Weight | 390.277009704 |
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Classification |
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Description | Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Bile acids, alcohols and derivatives |
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Direct Parent | Monohydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Monohydroxy bile acid, alcohol, or derivatives
- 3-oxosteroid
- Hydroxysteroid
- Oxosteroid
- 7-alpha-hydroxysteroid
- 7-hydroxysteroid
- 3-oxo-5-alpha-steroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06u2-0739000000-74273eb5cc0aa60a430a | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-2210590000-f3ca5ef458e86e9641d6 | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Hydroxy-3-oxocholanoic acid, TBDMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-0009000000-fafd5a671c61f81c15c8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-076s-0009000000-70b658ddea6d96ced853 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01t9-1319000000-ef02c40883611a4c3308 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-bcd0337fb08276e5242b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dr-0009000000-fb7ca64898cc60921257 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9006000000-c936cb19bcd9e5afce3c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0596-0009000000-edcd508f5ec74bd32d64 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-2159000000-fdfd55f6279ea0e71972 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05i0-2931000000-3494e8a9b4ab46bc9244 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-53ba8caaf386b32a1ea4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-0009000000-977e1778df9434b72965 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-3029000000-63d0a8a61ce4fdac3989 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 53477692 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00460 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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