| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:00:39 UTC |
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| Update Date | 2020-04-22 15:11:06 UTC |
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| BMDB ID | BMDB0002504 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 3-Sulfodeoxycholic acid |
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| Description | 3-Sulfodeoxycholic acid is also known as 3-sulphodeoxycholate. 3-Sulfodeoxycholic 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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| 3-Sulfodeoxycholate | Generator | | 3-Sulphodeoxycholate | Generator | | 3-Sulphodeoxycholic acid | Generator | | (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-Hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate | Generator | | (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-Hydroxy-2-methyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoate | Generator | | (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-Hydroxy-2-methyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentanoic acid | Generator |
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| Chemical Formula | C23H38O7S |
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| Average Molecular Weight | 458.61 |
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| Monoisotopic Molecular Weight | 458.233824738 |
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| IUPAC Name | (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| Traditional Name | (4R)-4-[(1S,2S,5R,7R,10S,11S,14R,15R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](C)(CCC(O)=O)[C@@]1([H])CC[C@]2([H])[C@]1([H])[C@@]([H])(O)C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@]([H])(CC[C@]12C)OS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C23H38O7S/c1-13(3-8-21(25)26)16-6-7-18-17-5-4-14-11-15(30-31(27,28)29)9-10-23(14,2)19(17)12-20(24)22(16)18/h13-20,22,24H,3-12H2,1-2H3,(H,25,26)(H,27,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22-,23+/m1/s1 |
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| InChI Key | WSBVSABEAXNERB-BKJSLFERSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Solid |
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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 | |
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