Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2006-05-22 14:17:40 UTC |
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Update Date | 2022-03-07 02:49:13 UTC |
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HMDB ID | HMDB0002180 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5b-Cholestane-3a,7a,12a,25,26-pentol |
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Description | 5b-Cholestane-3a,7a,12a,25,26-pentol is a bile alcohol. Bile alcohols have been found to be present as minor components in the bile and urine in healthy subjects. Bile alcohols are end products for cholesterol elimination as well as major biliary constituents; in mammals, cholesterol is metabolized by additional enzymes that ultimately transform it to bile acids. Bile alcohols are preferentially excreted as glucuronides into the urine, which constitute about 10% of total bile acids. Large amounts of bile alcohols have been found to be excreted into the bile and urine in patients with cerebrotendinous xanthomatosis (CTX), a rare inherited lipid storage disease. (PMID: 11718684 ). |
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Structure | [H][C@@]1(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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/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,12alpha,25,27-Pentahydroxy-5beta-cholestane | HMDB | 5beta-Cholestane-3alpha,7alpha,12alpha,25,26-pentol | HMDB | 5β-cholestane-3α,7α,12α,25,26-pentol | HMDB | 5 beta-Bufol | MeSH, HMDB | Cholestane-3,7,12,25,26-pentol | MeSH, HMDB |
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Chemical Formula | C27H48O5 |
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Average Molecular Weight | 452.667 |
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Monoisotopic Molecular Weight | 452.350174646 |
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IUPAC Name | (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol |
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Traditional Name | (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol |
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CAS Registry Number | 6127-75-9 |
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SMILES | [H][C@@]1(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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO |
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InChI Identifier | InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1 |
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InChI Key | XZDHXPDYLPEFQI-FIMPYCPFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Diradylglycerols |
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Direct Parent | 1,2-diacylglycerols |
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Alternative Parents | |
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Substituents | - 1,2-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Not Available | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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5b-Cholestane-3a,7a,12a,25,26-pentol | [H][C@@]1(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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO | 3113.4 | Standard polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol | [H][C@@]1(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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO | 3700.0 | Standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol | [H][C@@]1(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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO | 3948.9 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #1 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3614.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #2 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3715.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #3 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3679.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #4 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3760.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TMS,isomer #5 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3708.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #1 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3641.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #10 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3742.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #2 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3583.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #3 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3549.7 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #4 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3550.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #5 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3742.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #6 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3672.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #7 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3589.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #8 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3705.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TMS,isomer #9 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3644.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #1 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3621.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #10 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3689.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #2 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3620.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #3 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3609.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #4 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3556.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #5 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3540.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #6 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3503.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #7 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3695.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #8 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3645.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TMS,isomer #9 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3562.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #1 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C | 3622.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #2 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3599.7 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #3 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3596.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #4 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3529.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,4TMS,isomer #5 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O | 3632.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,5TMS,isomer #1 | C[C@H](CCCC(C)(CO[Si](C)(C)C)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C)C[C@H]1C[C@H]3O[Si](C)(C)C | 3607.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #1 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3821.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #2 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 3918.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #3 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3887.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #4 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3991.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,1TBDMS,isomer #5 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 3937.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #1 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 4081.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #10 | C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 4222.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #2 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 4030.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #3 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 3978.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #4 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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 | 3973.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #5 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 4197.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #6 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 4139.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #7 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 4012.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #8 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 4155.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,2TBDMS,isomer #9 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 4100.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #1 | C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 4282.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #10 | C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 4373.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #2 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 4257.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #3 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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 | 4251.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #4 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O[Si](C)(C)C(C)(C)C | 4220.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #5 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[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 | 4207.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #6 | C[C@H](CCCC(C)(O)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[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 | 4147.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #7 | C[C@H](CCCC(C)(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 4394.6 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #8 | C[C@H](CCCC(C)(CO)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 4309.7 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,25,26-pentol,3TBDMS,isomer #9 | C[C@H](CCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]21C)[C@@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C[C@H]3O | 4262.5 | 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 - 5b-Cholestane-3a,7a,12a,25,26-pentol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-0122900000-cacd8ec3923d61daccd4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol GC-MS (3 TMS) - 70eV, Positive | splash10-0udi-3420259000-648d14b08f09e307e0e0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 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 - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Positive-QTOF | splash10-014r-0000900000-8618d658ca789669b1ba | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Positive-QTOF | splash10-014i-0004900000-22410fc2bc2298d160a9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Positive-QTOF | splash10-0pvj-4107900000-b983cbc5bfc704cf4d16 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Negative-QTOF | splash10-0ue9-0000900000-ffed7e90dd7b87a57738 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Negative-QTOF | splash10-0udi-0000900000-170ee60a10c2959c3acc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Negative-QTOF | splash10-0a4i-6002900000-d1a8dea5f11077f0d132 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Negative-QTOF | splash10-0udi-0000900000-6340596647e37aa51756 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Negative-QTOF | splash10-0udi-0000900000-7e6e08a441b5c9d17841 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Negative-QTOF | splash10-0f6t-0002900000-d7d9e83916ffd4df656e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 10V, Positive-QTOF | splash10-0uy0-0001900000-bb9301699f9d330b14b8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 20V, Positive-QTOF | splash10-0aor-5244900000-a7ded1cf36b52b679158 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,25,26-pentol 40V, Positive-QTOF | splash10-05r0-9862000000-c4b79935a8b6e0ea44a9 | 2021-09-24 | Wishart Lab | View Spectrum |
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