| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:01:00 UTC |
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| Update Date | 2020-04-22 15:11:12 UTC |
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| BMDB ID | BMDB0002639 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Sulfolithocholylglycine |
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| Description | Sulfolithocholylglycine, also known as glca-sul or glycolithocholate 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. Sulfolithocholylglycine 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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| Sulpholithocholylglycine | Generator | | 2-{[(4R)-4-[(2S,5S,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetate | HMDB | | 2-{[(4R)-4-[(2S,5S,15R)-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetate | HMDB | | 2-{[(4R)-4-[(2S,5S,15R)-2,15-dimethyl-5-(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-1-hydroxypentylidene]amino}acetic acid | HMDB | | GLCA-sul | HMDB | | Glycine amidated | HMDB | | Glycolithocholate 3-sulfate | HMDB | | Glycolithocholate 3-sulphate | HMDB | | Glycolithocholate sulfate | HMDB | | Glycolithocholate sulphate | HMDB | | Glycolithocholic acid 3-sulfate | HMDB | | Glycolithocholic acid 3-sulphate | HMDB | | Glycolithocholic acid sulfate | HMDB | | Glycolithocholic acid sulphate | HMDB | | LCA-sul | HMDB | | Sulfoglycolithocholate | HMDB | | Sulfoglycolithocholic acid | HMDB |
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| Chemical Formula | C26H43NO7S |
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| Average Molecular Weight | 513.687 |
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| Monoisotopic Molecular Weight | 513.276023425 |
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| IUPAC Name | 2-[(4R)-4-[(2S,5S,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid |
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| Traditional Name | [(4R)-4-[(2S,5S,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]acetic acid |
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| CAS Registry Number | 15324-64-8 |
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| SMILES | C[C@H](CCC(=O)NCC(O)=O)C1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)OS(O)(=O)=O |
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| InChI Identifier | InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/t16-,17?,18+,19?,20?,21?,22?,25+,26-/m1/s1 |
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| InChI Key | FHXBAFXQVZOILS-JWOIRZCRSA-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
- Sulfated steroid skeleton
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Fatty amide
- N-acyl-amine
- Sulfuric acid monoester
- Sulfate-ester
- Alkyl sulfate
- Sulfuric acid ester
- Fatty acyl
- Organic sulfuric acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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| 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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