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 | HMDB0000556 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5b-Cholestane-3a,7a,12a,24,25-pentol |
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Description | 5b-Cholestane-3a,7a,12a,24,25-pentol, also known as 3a,7a,12a,24,25-pentahydroxycoprostane, belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Based on a literature review very few articles have been published on 5b-Cholestane-3a,7a,12a,24,25-pentol. |
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Structure | [H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20+,21-,22?,23+,24+,26+,27-/m1/s1 |
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Synonyms | Value | Source |
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3a,7a,12a,24,25-Pentahydroxycoprostane | HMDB | 3alpha,7alpha,12alpha,24R,25-Pentahydroxy-5beta-cholestane | HMDB | 5beta-Cholestane-3alpha,7alpha,12alpha,24R,25-pentol | HMDB | 5b-Cholestane-3a,7a,12a,24R,25-pentol | HMDB | 5Β-cholestane-3α,7α,12α,24R,25-pentol | 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,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol |
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Traditional Name | (1S,2S,5R,9R,10R,11S,14R,15R,16S)-14-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol |
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CAS Registry Number | 58469-95-7 |
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SMILES | [H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C |
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InChI Identifier | InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16?,17-,18-,19+,20+,21-,22?,23+,24+,26+,27-/m1/s1 |
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InChI Key | NHPWQASMMFUHIZ-OOOZRTEJSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five 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 | Pentahydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Pentahydroxy bile acid, alcohol, or derivatives
- 25-hydroxysteroid
- 24-hydroxysteroid
- 3-hydroxysteroid
- 12-hydroxysteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- Hydroxysteroid
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | 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,24,25-pentol | [H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C | 3112.5 | Standard polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol | [H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C | 3551.8 | Standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol | [H][C@@]12CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2C[C@H](O)CC[C@]12C | 3880.0 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5b-Cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O | 3681.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #2 | C[C@H](CCC(O)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)CC1C[C@H]3O | 3724.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #3 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O | 3634.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #4 | C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C | 3577.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TMS,isomer #5 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O | 3688.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O | 3727.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #10 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C | 3517.7 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #2 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O | 3619.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #3 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O | 3651.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #4 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C | 3555.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #5 | C[C@H](CCC(O)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)CC1C[C@H]3O | 3676.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #6 | C[C@H](CCC(O)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)CC1C[C@H]3O | 3716.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #7 | C[C@H](CCC(O)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)CC1C[C@H]3O[Si](C)(C)C | 3605.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #8 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O | 3557.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TMS,isomer #9 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C | 3509.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O | 3689.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #10 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C | 3467.6 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #2 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O | 3686.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #3 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O[Si](C)(C)C | 3608.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #4 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O | 3540.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #5 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C | 3522.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #6 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C | 3504.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #7 | C[C@H](CCC(O)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)CC1C[C@H]3O | 3623.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #8 | C[C@H](CCC(O)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)CC1C[C@H]3O[Si](C)(C)C | 3581.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TMS,isomer #9 | C[C@H](CCC(O)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)CC1C[C@H]3O[Si](C)(C)C | 3568.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O | 3620.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #2 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O[Si](C)(C)C | 3612.6 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #3 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O[Si](C)(C)C | 3570.7 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #4 | C[C@H](CCC(O[Si](C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C | 3494.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,4TMS,isomer #5 | C[C@H](CCC(O)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)CC1C[C@H]3O[Si](C)(C)C | 3568.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,5TMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C)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)CC1C[C@H]3O[Si](C)(C)C | 3585.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O | 3919.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #2 | C[C@H](CCC(O)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)CC1C[C@H]3O | 3952.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #3 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O | 3845.7 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #4 | C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 3785.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,1TBDMS,isomer #5 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O | 3905.6 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C(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)CC1C[C@H]3O | 4191.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #10 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 3934.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #2 | C[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O | 4076.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #3 | C[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O | 4117.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #4 | C[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4002.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #5 | C[C@H](CCC(O)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)CC1C[C@H]3O | 4112.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #6 | C[C@H](CCC(O)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)CC1C[C@H]3O | 4164.7 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #7 | C[C@H](CCC(O)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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4031.4 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #8 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O | 3985.6 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,2TBDMS,isomer #9 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 3936.0 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #1 | C[C@H](CCC(O[Si](C)(C)C(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)CC1C[C@H]3O | 4355.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #10 | C[C@H](CCC(O)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4097.3 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #2 | C[C@H](CCC(O[Si](C)(C)C(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)CC1C[C@H]3O | 4367.8 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #3 | C[C@H](CCC(O[Si](C)(C)C(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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4258.5 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #4 | C[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O | 4226.6 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #5 | C[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4173.9 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #6 | C[C@H](CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)[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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4155.1 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #7 | C[C@H](CCC(O)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[Si](C)(C)C(C)(C)C)CC1C[C@H]3O | 4273.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #8 | C[C@H](CCC(O)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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4206.2 | Semi standard non polar | 33892256 | 5b-Cholestane-3a,7a,12a,24,25-pentol,3TBDMS,isomer #9 | C[C@H](CCC(O)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)CC1C[C@H]3O[Si](C)(C)C(C)(C)C | 4195.3 | 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,24,25-pentol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-5215900000-be26a33cdc850d29091d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (3 TMS) - 70eV, Positive | splash10-0ue9-1322129000-1ee58111be3f38bfe31a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_3_5) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_3_6) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_3_7) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol GC-MS (TMS_3_8) - 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 - 5b-Cholestane-3a,7a,12a,24,25-pentol 10V, Positive-QTOF | splash10-014r-0001900000-cdb2ed65e69d8df890ff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 20V, Positive-QTOF | splash10-014i-1004900000-4f5b915308d8cc197d26 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 40V, Positive-QTOF | splash10-05mk-3109700000-c919e36c46d0c17d51ee | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 10V, Negative-QTOF | splash10-0ue9-0000900000-32cdd9e3f773b9c66cdf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 20V, Negative-QTOF | splash10-0f89-0004900000-8e0b2f488aa99497b265 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 40V, Negative-QTOF | splash10-00ri-9002500000-971f342cc22704f557d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 10V, Positive-QTOF | splash10-014i-0000900000-85e76ec394a46f9bce0b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 20V, Positive-QTOF | splash10-0171-2365900000-acdcbb9146280547c70e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 40V, Positive-QTOF | splash10-00kf-9870000000-130147df0b8282f23b58 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 10V, Negative-QTOF | splash10-0udi-0000900000-6df22a99e7d0a9fae0b1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 20V, Negative-QTOF | splash10-0udi-0005900000-e73c07978c8e3a301091 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5b-Cholestane-3a,7a,12a,24,25-pentol 40V, Negative-QTOF | splash10-0uyj-1004900000-937664453acf5a125d11 | 2021-09-24 | Wishart Lab | View Spectrum |
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