| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:33:05 UTC |
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| Update date | 2017-01-19 02:36:38 UTC |
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| FoodComEx ID | PC000847 |
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| FoodDB Record | FDB022081 |
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| Chemical Information |
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| Name | 7a-Hydroxy-3-oxo-5b-cholanoic acid |
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| Description | Glycine- and taurine-conjugated 7 alpha-hydroxy-3-oxo-5 beta-cholanoic acid has been identified in normal human serum (PMID 1939467) and as a cholesterol metabolite in bile acids produced in HepG2 cells -a well-differentiated human hepatoblastoma cell line. (PMID 1655725) [HMDB] |
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| CAS Number | 4185-00-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (5b,7a)-7-hydroxy-3-oxo-Cholan-24-oate | hmdb | | (5b,7a)-7-hydroxy-3-oxo-Cholan-24-oic acid | hmdb | | 7a-Hydroxy-3-oxo-5b-cholanoate | hmdb | | 7a-hydroxy-3-oxo-5b-cholanoic acid | hmdb |
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| Chemical Formula | C24H38O4 |
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| IUPAC name | (4R)-4-[(1S,2S,7R,9R,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]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-KXIRRPOASA-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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| Chemical Taxonomy |
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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-hydroxysteroid
- 3-oxo-5-beta-steroid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- 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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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 1 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Toronto Research Chemicals | O856875 |
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