| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:34:03 UTC |
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| Update Date | 2020-05-11 20:47:40 UTC |
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| BMDB ID | BMDB0000637 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Chenodeoxycholic acid glycine conjugate |
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| Description | Chenodeoxycholic acid glycine conjugate, also known as (23R)-hydroxychenodeoxycholylglycine or 12-deoxycholylglycine, 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. Chenodeoxycholic acid glycine conjugate 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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| Chenodeoxycholate glycine conjugate | Generator | | Chenodeoxycholic acid glycine conjugic acid | Generator | | (23R)-Hydroxychenodeoxycholylglycine | HMDB | | 12-Deoxycholylglycine | HMDB | | 12-Desoxycholylglycine | HMDB | | 3a,7a-Dihydroxy-N-(carboxymethyl)-5b-cholan-24-amide | HMDB | | Chenodeoxycholylglycine | HMDB | | Glycine chenodeoxycholate | HMDB | | Glycochenodeoxycholate | HMDB | | Glycochenodeoxycholic acid | HMDB | | Glycylchenodeoxycholate | HMDB | | Glycylchenodeoxycholic acid | HMDB | | N-(3a,7a-Dihydroxy-5b-cholan-24-oyl)-glycine | HMDB | | N-(Carboxymethyl)-3a,7a-dihydroxy-5b-cholan-24-amide | HMDB | | Acid, glycochenodeoxycholic | HMDB | | Chenodeoxycholate, glycine | HMDB | | 3alpha,7alpha-Dihydroxy-N-(carboxymethyl)-5beta-cholan-24-amide | HMDB | | 3α,7α-Dihydroxy-N-(carboxymethyl)-5β-cholan-24-amide | HMDB | | Chenodeoxycholic acid glycine conjugate | HMDB | | Chenodeoxyglycocholic acid | HMDB | | N-[(3alpha,5beta,7alpha)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine | HMDB | | N-[(3α,5β,7α)-3,7-Dihydroxy-24-oxocholan-24-yl]glycine | HMDB |
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| Chemical Formula | C26H43NO5 |
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| Average Molecular Weight | 449.6233 |
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| Monoisotopic Molecular Weight | 449.314123491 |
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| IUPAC Name | 2-[(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid |
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| Traditional Name | [(4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid |
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| CAS Registry Number | 640-79-9 |
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| SMILES | [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)[C@H](CCC3C1[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O |
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| InChI Identifier | InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19?,20?,21-,24?,25+,26-/m1/s1 |
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| InChI Key | GHCZAUBVMUEKKP-AHBZRTSYSA-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
- Dihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- 3-hydroxysteroid
- Hydroxysteroid
- 7-hydroxysteroid
- 3-alpha-hydroxysteroid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Fatty amide
- Fatty acyl
- N-acyl-amine
- Cyclic alcohol
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organooxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organonitrogen compound
- 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 | |
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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 | 0.00315 mg/mL | Not Available | | LogP | 2.12 | RODA,A ET AL. (1990) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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