| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-06 05:39:11 UTC |
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| Update Date | 2016-08-06 20:10:47 UTC |
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| Lmdb | LMDB01005 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | Boldenone 17-sulphate |
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| Description | [(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. [(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| [(1S,2R,10R,11S,14R,15S)-2,15-Dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]oxidanesulfonate | Generator | | [(1S,2R,10R,11S,14R,15S)-2,15-Dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]oxidanesulphonate | Generator | | [(1S,2R,10R,11S,14R,15S)-2,15-Dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]oxidanesulphonic acid | Generator | | Boldenone 17-sulfuric acid | Generator | | Boldenone 17-sulphate | Generator | | Boldenone 17-sulphuric acid | Generator |
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| Chemical Formula | C19H26O5S |
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| Average Molecular Weight | 366.47 |
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| Monoisotopic Molecular Weight | 366.150095111 |
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| IUPAC Name | [(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid |
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| Traditional Name | [(1S,2R,10R,11S,14R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxidanesulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C19H26O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h7,9,11,14-17H,3-6,8,10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1 |
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| InChI Key | GSLOLTKGVZFNKZ-KZYORJDKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. |
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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 | Sulfated steroids |
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| Direct Parent | Sulfated steroids |
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| Alternative Parents | |
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| Substituents | - Sulfated steroid skeleton
- Androgen-skeleton
- Androstane-skeleton
- 3-oxo-delta-1,4-steroid
- 3-oxosteroid
- Oxosteroid
- Delta-1,4-steroid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Ketone
- Cyclic ketone
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0039000000-f359328b42895e9629c7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0291000000-a689e1be1ea644d306ba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mx-2490000000-e8c445872204e776510e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0029000000-39cb14bf027abdbadcf8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-0092000000-ba333aec2b20fc6b147b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05o9-3090000000-feb922f330c18863e39d | Spectrum |
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