Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 21:09:49 UTC |
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Update Date | 2021-09-23 21:09:49 UTC |
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HMDB ID | HMDB0302852 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5alpha-Stigmastan-3,6-dione |
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Description | 5alpha-Stigmastan-3,6-dione belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 5alpha-Stigmastan-3,6-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | [H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26-,28-,29-/m1/s1 |
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Synonyms | Value | Source |
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5a-Stigmastan-3,6-dione | Generator | 5Α-stigmastan-3,6-dione | Generator |
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Chemical Formula | C29H48O2 |
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Average Molecular Weight | 428.6902 |
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Monoisotopic Molecular Weight | 428.36543078 |
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IUPAC Name | (2R,7S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione |
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Traditional Name | (2R,7S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C |
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InChI Identifier | InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26-,28-,29-/m1/s1 |
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InChI Key | HMMVBUVVQLUGQA-RMOVGXNUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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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 | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Stigmastane-skeleton
- Ecdysteroid
- 6-oxosteroid
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 3-oxosteroid
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 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 | 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5alpha-Stigmastan-3,6-dione,1TMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3445.2 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3437.9 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3672.0 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3508.4 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3461.4 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3696.9 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3416.0 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3469.8 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3705.1 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3437.3 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3358.0 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3634.5 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3360.2 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3520.7 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3710.4 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3484.1 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3489.9 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3751.9 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3388.6 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3417.9 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3670.3 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3363.6 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3404.5 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)[C@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3713.8 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3668.6 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3697.1 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3788.0 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3729.8 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3664.8 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3811.7 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3643.9 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3681.4 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(=O)[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3821.5 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3655.0 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3517.0 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,1TBDMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3749.5 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3810.4 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3904.2 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #1 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3896.6 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3927.2 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3874.1 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #2 | CC[C@H](CC[C@@H](C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3944.4 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3838.1 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3709.3 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #3 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3849.9 | Standard polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3826.0 | Semi standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3703.3 | Standard non polar | 33892256 | 5alpha-Stigmastan-3,6-dione,2TBDMS,isomer #4 | CC[C@H](CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)[C@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C | 3902.7 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 10V, Positive-QTOF | splash10-004i-0103900000-7dfde92408f76de886f2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 20V, Positive-QTOF | splash10-01r2-7219300000-d6263e89d2bb39dcfe26 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 40V, Positive-QTOF | splash10-00l2-9137000000-9a81697c69976fbdb575 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 10V, Negative-QTOF | splash10-004i-0000900000-53df3826e33b598ebe0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 20V, Negative-QTOF | splash10-004i-0000900000-8a4c032e4dc904db871b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 40V, Negative-QTOF | splash10-0bta-9007700000-e88ff2a80818b131dfb8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 10V, Positive-QTOF | splash10-01t9-1113900000-50345234d8e13e50615c | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 20V, Positive-QTOF | splash10-0303-9212200000-d38642bd99f666ecc445 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 40V, Positive-QTOF | splash10-06r7-9500000000-4c3212524bf2761eba0e | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 10V, Negative-QTOF | splash10-004i-0000900000-08c8d00e3f1ae63a05c9 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 20V, Negative-QTOF | splash10-004i-0001900000-46b57c866c76216eea2b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5alpha-Stigmastan-3,6-dione 40V, Negative-QTOF | splash10-0ar1-0009500000-0e29cc4942e0bf83b3cd | 2021-10-21 | Wishart Lab | View Spectrum |
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