Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-02-24 01:29:50 UTC |
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Update Date | 2022-03-07 03:17:50 UTC |
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HMDB ID | HMDB0062208 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al |
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Description | (24S)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al, also known as 3α,7α,24(S)-trihydroxy-5β-cholestan-27-al, belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups (24S)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)C=O InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 |
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Synonyms | Value | Source |
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3alpha,7alpha,24(S)-Trihydroxy-5beta-cholestan-27-al | ChEBI | 3a,7a,24(S)-Trihydroxy-5b-cholestan-27-al | Generator | 3Α,7α,24(S)-trihydroxy-5β-cholestan-27-al | Generator | (24S)-3a,7a,24-Trihydroxy-5b-cholestan-26-al | Generator | (24S)-3Α,7α,24-trihydroxy-5β-cholestan-26-al | Generator |
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Chemical Formula | C27H46O4 |
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Average Molecular Weight | 434.661 |
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Monoisotopic Molecular Weight | 434.339609961 |
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IUPAC Name | (3S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanal |
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Traditional Name | (3S,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanal |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](O)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)C=O |
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InChI Identifier | InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 |
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InChI Key | GDUNLMLXJUYQIN-MNABXBHASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three 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 | Trihydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - 27-oxosteroid
- 26-oxosteroid
- Trihydroxy bile acid, alcohol, or derivatives
- 24-hydroxysteroid
- 3-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- Beta-hydroxy aldehyde
- Cyclic alcohol
- Secondary alcohol
- Organic oxide
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Aldehyde
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | - 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al (CHEBI:63848 )
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.01 g/l | ALOGPS | LogP | 3.89 | ALOGPS |
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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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3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #1 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C | 3641.8 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #2 | CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3601.7 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #3 | CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3659.8 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TMS,isomer #4 | CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3656.0 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #1 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C | 3632.1 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #2 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C | 3545.5 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #3 | CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C | 3663.8 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #4 | CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3546.9 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #5 | CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3546.9 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TMS,isomer #6 | CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3638.0 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #1 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C | 3531.4 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #2 | CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C | 3633.8 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #3 | CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C | 3561.1 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TMS,isomer #4 | CC(=CO[Si](C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3533.4 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TMS,isomer #1 | CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C | 3542.1 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TMS,isomer #1 | CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C | 3584.3 | Standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TMS,isomer #1 | CC(=CO[Si](C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C)O[Si](C)(C)C | 3800.3 | Standard polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #1 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C | 3879.9 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #2 | CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3826.7 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #3 | CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 3871.5 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,1TBDMS,isomer #4 | CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3888.1 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #1 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C | 4083.6 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #2 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3996.3 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #3 | CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C | 4099.4 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #4 | CC(C=O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3979.8 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #5 | CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3976.5 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,2TBDMS,isomer #6 | CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 4081.9 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #1 | CC(C=O)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4183.1 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #2 | CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O)O[Si](C)(C)C(C)(C)C | 4292.4 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #3 | CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4192.4 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,3TBDMS,isomer #4 | CC(=CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 4180.6 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TBDMS,isomer #1 | CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4391.6 | Semi standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TBDMS,isomer #1 | CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4391.8 | Standard non polar | 33892256 | 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al,4TBDMS,isomer #1 | CC(=CO[Si](C)(C)C(C)(C)C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4036.1 | Standard 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 - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al GC-MS (Non-derivatized) - 70eV, Positive | splash10-0690-1349800000-0c2f7b20e9f6f51d4ea1 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al GC-MS (3 TMS) - 70eV, Positive | splash10-000i-1210149000-3a7181da89c1643c54a4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 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 - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Positive-QTOF | splash10-014j-0006900000-1a65d95c2e7b317e5e09 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Positive-QTOF | splash10-014j-2009300000-7a125b924a4dfb82e838 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Positive-QTOF | splash10-0670-1029000000-10a3a8f3692b0ac56fa7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Negative-QTOF | splash10-001i-0001900000-140cb11035a064537221 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Negative-QTOF | splash10-0api-3004900000-3255e6e4025c74ff4d97 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Negative-QTOF | splash10-0a4i-9003100000-1670c76d1906c0054038 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Positive-QTOF | splash10-000j-0029400000-26beacc9b8ab05f073a6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Positive-QTOF | splash10-0002-2109000000-250daf1368c7070a4fe6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Positive-QTOF | splash10-056r-9551100000-6f06575c81f14331bbea | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 10V, Negative-QTOF | splash10-00lr-0000900000-56ff0a2ab7248da684bd | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 20V, Negative-QTOF | splash10-001i-1006900000-3560078d6d472bf9cb06 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3alpha,7alpha,24(S)-trihydroxy-5beta-cholestan-27-al 40V, Negative-QTOF | splash10-001i-4006900000-49a5233b04d621a7dd3b | 2021-09-25 | Wishart Lab | View Spectrum |
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