| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:00:32 UTC |
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| Update Date | 2020-04-22 15:11:04 UTC |
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| BMDB ID | BMDB0002497 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Glycochenodeoxycholate-3-sulfate |
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| Description | Glycochenodeoxycholate-3-sulfate belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid skeleton. Glycochenodeoxycholate-3-sulfate is a moderately basic compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Glycochenodeoxycholate-3-sulphate | Generator | | Glycochenodeoxycholic acid-3-sulfuric acid | Generator | | Glycochenodeoxycholic acid-3-sulphuric acid | Generator | | 2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentylidene]amino}acetate | Generator | | 2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentylidene]amino}acetate | Generator | | 2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]pentylidene]amino}acetic acid | Generator |
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| Chemical Formula | C26H43NO8S |
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| Average Molecular Weight | 529.69 |
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| Monoisotopic Molecular Weight | 529.270938523 |
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| IUPAC Name | 2-{[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentylidene]amino}acetic acid |
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| Traditional Name | {[(4R)-1-hydroxy-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentylidene]amino}acetic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@](C)(CCC(O)=NCC(O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C([H])(O)C[C@]4([H])C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(35-36(32,33)34)12-16(25)13-21(24)28/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21?,24+,25+,26-/m1/s1 |
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| InChI Key | DKXXSIJHWWVNMO-AUHJIAGJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as glycinated bile acids and derivatives. Glycinated bile acids and derivatives are compounds with a structure characterized by the presence of a glycine linked to a bile acid 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 | Bile acids, alcohols and derivatives |
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| Direct Parent | Glycinated bile acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Glycinated bile acid
- Monohydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Sulfated steroid skeleton
- 7-hydroxysteroid
- Hydroxysteroid
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid or derivatives
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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 | 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 | |
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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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