Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2005-11-16 15:48:42 UTC |
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Update Date | 2022-03-07 02:49:03 UTC |
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HMDB ID | HMDB0000541 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7b-Hydroxy-3-oxo-5b-cholanoic acid |
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Description | 7b-Hydroxy-3-oxo-5b-cholanoic acid was one of the bile acids present in significant proportions during early gestation, identified in amniotic fluid. (PMID 2373959 ). A bile acid. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487 , 16037564 , 12576301 , 11907135 ). |
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Structure | [H][C@@]12CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)CC2CC(=O)CC[C@]12C InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,23+,24+,25-/m1/s1 |
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Synonyms | Value | Source |
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7b-Hydroxy-3-oxo-5b-cholanoate | Generator | (5b,7b)-7-Hydroxy-3-oxo-cholan-24-Oate | HMDB | (5b,7b)-7-Hydroxy-3-oxo-cholan-24-Oic acid | HMDB | 7b-Hydroxy-3-oxo-5b-cholan-24-Oate | HMDB | 7b-Hydroxy-3-oxo-5b-cholan-24-Oic acid | HMDB | Methyl (4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid | HMDB | Methyl 3,7-dioxocholan-24-Oic acid | HMDB |
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Chemical Formula | C25H38O4 |
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Average Molecular Weight | 402.5668 |
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Monoisotopic Molecular Weight | 402.277009704 |
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IUPAC Name | methyl (4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate |
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Traditional Name | 7b-hydroxy-3-oxo-5b-cholanoate |
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CAS Registry Number | 77060-26-5 |
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SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(=O)OC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)CC2CC(=O)CC[C@]12C |
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InChI Identifier | InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,23+,24+,25-/m1/s1 |
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InChI Key | UZRRNRRCPZZPNY-ZECRIGHZSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. |
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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 | Bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Bile acid, alcohol, or derivatives
- 3-oxosteroid
- 7-oxosteroid
- Oxosteroid
- Fatty acid methyl ester
- Fatty acid ester
- Fatty acyl
- Methyl ester
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 171 - 173 °C | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3265.7 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3268.5 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3726.6 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3194.6 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3222.1 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3708.1 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3294.1 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3247.7 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3702.4 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3306.7 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3279.3 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3695.8 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3252.1 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3287.1 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3733.3 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3267.5 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3301.6 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3729.6 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3206.3 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3219.2 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3734.3 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3222.6 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3270.3 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=CC4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3736.5 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3483.3 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3527.8 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3837.1 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3430.8 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3389.8 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | 3819.6 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3551.6 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3450.2 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3816.6 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3552.0 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3496.6 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,1TBDMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3811.1 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3662.8 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3635.3 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #1 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3915.3 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3692.9 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3694.2 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #2 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C(C)(C)C)CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3913.5 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3626.9 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3500.9 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #3 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C | 3909.6 | Standard polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3643.9 | Semi standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3562.1 | Standard non polar | 33892256 | 7b-Hydroxy-3-oxo-5b-cholanoic acid,2TBDMS,isomer #4 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=CC4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C | 3915.0 | Standard polar | 33892256 |
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Spectra |
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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 - 7b-Hydroxy-3-oxo-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-0329000000-1e963f0efc062b4c2cb5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 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 - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Positive-QTOF | splash10-0uk9-0009300000-5e68f1155f43364368d4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Positive-QTOF | splash10-0fi3-0009000000-5a0857da406ad953bdf7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Positive-QTOF | splash10-02dl-1219000000-395d89c81920965d4670 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Negative-QTOF | splash10-0udi-0005900000-d036026313030bd5da80 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Negative-QTOF | splash10-0uxr-1009500000-df1cd4b80e2081404b17 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Negative-QTOF | splash10-0006-9008000000-8a340a2d89e658182c00 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Negative-QTOF | splash10-0uxr-0005900000-0bc1a9421d158a94047f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Negative-QTOF | splash10-0uxr-2009600000-b4cde42c186303ed0ccc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Negative-QTOF | splash10-01r7-2039000000-23f857864c5619a6ddf5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 10V, Positive-QTOF | splash10-0udi-0019200000-a18b41e6209e796f3ccf | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 20V, Positive-QTOF | splash10-0gbi-0069000000-88b60d74b3b44ae039a2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7b-Hydroxy-3-oxo-5b-cholanoic acid 40V, Positive-QTOF | splash10-052o-1972000000-a4d5bf25c6c82b5fdbf0 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | - Gall Bladder
- Intestine
- Kidney
- Liver
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB022104 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 17215969 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | 5526 |
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PubChem Compound | 22833531 |
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PDB ID | Not Available |
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ChEBI ID | 172644 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Bortolini, Olga; Fantin, Giancarlo; Fogagnolo, Marco; Forlani, Roberto; Maietti, Silvia; Pedrini, Paola. Improved Enantioselectivity in the Epoxidation of Cinnamic Acid Derivatives with Dioxiranes from Keto Bile Acids. Journal of Organic Chemistry (2002), 67(16), 5802-5806. |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Goto J, Saisho Y, Nambara T: Studies on steroids. CCLII. Separation and characterization of 3-oxobile acids in serum by high-performance liquid chromatography with fluorescence detection. J Chromatogr. 1991 Jul 5;567(2):343-9. [PubMed:1939467 ]
- Nakagawa M, Setchell KD: Bile acid metabolism in early life: studies of amniotic fluid. J Lipid Res. 1990 Jun;31(6):1089-98. [PubMed:2373959 ]
- Koopman BJ, Wolthers BG, van der Molen JC, Nagel GT, Kruizinga W: Abnormal urinary bile acids in a patient suffering from cerebrotendinous xanthomatosis during oral administration of ursodeoxycholic acid. Biochim Biophys Acta. 1987 Feb 14;917(2):238-46. [PubMed:3801500 ]
- St-Pierre MV, Kullak-Ublick GA, Hagenbuch B, Meier PJ: Transport of bile acids in hepatic and non-hepatic tissues. J Exp Biol. 2001 May;204(Pt 10):1673-86. [PubMed:11316487 ]
- Claudel T, Staels B, Kuipers F: The Farnesoid X receptor: a molecular link between bile acid and lipid and glucose metabolism. Arterioscler Thromb Vasc Biol. 2005 Oct;25(10):2020-30. Epub 2005 Jul 21. [PubMed:16037564 ]
- Chiang JY: Bile acid regulation of hepatic physiology: III. Bile acids and nuclear receptors. Am J Physiol Gastrointest Liver Physiol. 2003 Mar;284(3):G349-56. [PubMed:12576301 ]
- Davis RA, Miyake JH, Hui TY, Spann NJ: Regulation of cholesterol-7alpha-hydroxylase: BAREly missing a SHP. J Lipid Res. 2002 Apr;43(4):533-43. [PubMed:11907135 ]
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