| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:49:44 UTC |
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| Update date | 2015-07-21 06:59:37 UTC |
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| Primary ID | FDB029074 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 7alpha-Hydroxy-3-oxo-4-cholestenoate |
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| Description | 7alpha-Hydroxy-3-oxo-4-cholestenoate 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. 7alpha-Hydroxy-3-oxo-4-cholestenoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 115538-85-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C27H42O4 |
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| IUPAC name | (6R)-6-[(2R,9R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoic acid |
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| InChI Identifier | InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20?,21?,22?,23-,24?,26+,27-/m1/s1 |
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| InChI Key | SATGKQGFUDXGAX-KFNQEEOWSA-N |
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| Isomeric SMILES | C[C@H](CCCC(C)C(O)=O)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C |
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| Average Molecular Weight | 430.62 |
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| Monoisotopic Molecular Weight | 430.308309832 |
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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
- Steroid acid
- 3-oxosteroid
- 3-oxo-delta-4-steroid
- 7-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- Delta-4-steroid
- Medium-chain fatty acid
- Cyclohexenone
- Hydroxy fatty acid
- Fatty acyl
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- 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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| Ontology | No ontology term |
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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 | 7alpha-Hydroxy-3-oxo-4-cholestenoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxr-0567900000-5a529e1108576d284816 | Spectrum | | Predicted GC-MS | 7alpha-Hydroxy-3-oxo-4-cholestenoate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-0425290000-eb92aeb5ba9d108a49e5 | 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 | splash10-03e9-0005900000-b7bca15cabd9e12c6696 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-029j-1009300000-55f0578d6b1582318cfc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-3219000000-f33373cace65dac79a13 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0001900000-ad4ad49ae3c3a393e0e8 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02dr-0007900000-88a170ea510b330ee78d | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0avi-6009200000-78baf4ea8fd63c360662 | 2017-09-01 | 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 | C17337 |
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| Pubchem Compound ID | 53481411 |
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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 | HMDB12458 |
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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 | |
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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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