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 02:49:01 UTC |
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HMDB ID | HMDB0000399 |
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Secondary Accession Numbers | - HMDB0000342
- HMDB00342
- HMDB00399
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Metabolite Identification |
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Common Name | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid |
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Description | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid is a bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. 3 alpha,6 alpha,7 alpha,12 alpha-Tetrahydroxy-5 beta-cholan-24-oic acid has been identified from human meconium and healthy neonatal urine. (PMID 2743505 ). |
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Structure | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 |
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Synonyms | Value | Source |
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3a,6b,7a,12a-Tetrahydroxy-5b-cholanoate | Generator | (4R)-4-[(1S,2R,5R,7R,8S,9S,10R,11S,14R,15R,16S)-5,8,9,16-Tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate | Generator, HMDB |
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Chemical Formula | C24H40O6 |
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Average Molecular Weight | 424.5708 |
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Monoisotopic Molecular Weight | 424.282489012 |
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IUPAC Name | (4R)-4-[(1S,2R,5R,7R,8S,9S,10R,11S,14R,15R,16S)-5,8,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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Traditional Name | (4R)-4-[(1S,2R,5R,7R,8S,9S,10R,11S,14R,15R,16S)-5,8,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid |
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CAS Registry Number | 80875-93-0 |
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SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)[C@@H](O)[C@]2([H])C[C@H](O)CC[C@]12C |
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InChI Identifier | InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 |
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InChI Key | COCMFMBNEAMQMA-VGKGADPCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. |
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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 | Tetrahydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Tetrahydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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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 | 165 - 167 °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 | |
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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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3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3481.2 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3498.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3411.8 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3416.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3501.7 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3356.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #10 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3358.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3356.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3423.1 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3429.8 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3395.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #6 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3350.1 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #7 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3416.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #8 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3315.1 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TMS,isomer #9 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3359.4 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3292.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #10 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3327.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3327.9 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3357.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3318.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #5 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3320.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #6 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3375.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #7 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3341.0 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #8 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3378.0 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TMS,isomer #9 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3339.8 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3316.7 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3331.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3360.1 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3324.7 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3371.4 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,5TMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C | 3354.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3745.8 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #2 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3713.2 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #3 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3632.7 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3636.4 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,1TBDMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3725.8 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3798.9 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #10 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3807.0 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3803.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3914.1 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3898.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3819.0 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #6 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3777.0 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #7 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3865.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #8 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3752.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,2TBDMS,isomer #9 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3802.2 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3928.2 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #10 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3961.0 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3987.2 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 4010.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 3977.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #5 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3964.8 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #6 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 4058.7 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #7 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3979.1 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #8 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 4021.9 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,3TBDMS,isomer #9 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 3979.6 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #1 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C | 4152.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #2 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 4168.5 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #3 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 4199.7 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #4 | C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 4161.3 | Semi standard non polar | 33892256 | 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid,4TBDMS,isomer #5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C | 4197.9 | Semi standard non polar | 33892256 |
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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 - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-06r6-0459200000-586c42b929efde249c79 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (3 TMS) - 70eV, Positive | splash10-004i-2210059000-fa58ff94d7fb07c63599 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-11-05 | 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 - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Positive-QTOF | splash10-052r-0009800000-6f6c9abe85d22d050c17 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Positive-QTOF | splash10-052r-0009200000-15e92e0a6aea656987f3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Positive-QTOF | splash10-0002-3109000000-faa34f0970de39bffea7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Negative-QTOF | splash10-05fr-0002900000-3020b9a851cdf8873e39 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Negative-QTOF | splash10-0a4i-1004900000-d0a37f124217ef47ca78 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Negative-QTOF | splash10-0a4l-9006100000-e1c5091711aecf402428 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Negative-QTOF | splash10-00di-0000900000-0623dfba8c40bac80a34 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Negative-QTOF | splash10-05fr-0001900000-70b6a2080984f38397c6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Negative-QTOF | splash10-096r-1009200000-60d082fb95558f847973 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 10V, Positive-QTOF | splash10-0570-0006900000-307dc1439e874bb846af | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 20V, Positive-QTOF | splash10-0py0-1019200000-8fc1e40b35fdf86f394d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid 40V, Positive-QTOF | splash10-0a4i-9420000000-2445c9d415330881e812 | 2021-09-24 | Wishart Lab | View Spectrum |
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