Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:33:53 UTC |
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Update Date | 2020-05-11 20:47:39 UTC |
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BMDB ID | BMDB0000631 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Deoxycholic acid glycine conjugate |
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Description | Deoxycholic acid glycine conjugate, also known as glycodeoxycholate or 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. Deoxycholic 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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Deoxycholate glycine conjugate | Generator | Deoxycholic acid glycine conjugic acid | Generator | Deoxycholylglycine | HMDB | Deoxyglycocholate | HMDB | Deoxyglycocholic acid | HMDB | Glycodeoxycholate | HMDB | Glycodeoxycholic acid | HMDB | Glycodesoxycholate | HMDB | Glycodesoxycholic acid | HMDB | Glycyldeoxycholate | HMDB | Glycyldeoxycholic acid | HMDB | N-(3a,12a-Dihydroxy-5b-cholan-24-oyl)-glycine | HMDB | N-(Carboxymethyl)-3a,12a-dihydroxy-5b-cholan-24-amide | HMDB | Deoxycholate, glycine | HMDB | Acid, glycodeoxycholic | HMDB | Glycine deoxycholate | 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,7R,14R,15R,16S)-5,16-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,7R,14R,15R,16S)-5,16-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 | 360-65-6 |
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SMILES | [H][C@]12CCC3C4CC[C@H]([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)[C@@H](O)CC3[C@@]1(C)CC[C@@H](O)C2 |
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InChI Identifier | InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18?,19-,20?,21?,22+,25+,26-/m1/s1 |
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InChI Key | WVULKSPCQVQLCU-ZMBDPXIHSA-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
- 12-hydroxysteroid
- 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
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen 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 | 0.0027 mg/mL | Not Available | LogP | 2.25 | RODA,A ET AL. (1990) |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-0124900000-9935025b691abf76f837 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0udj-2101139000-a160ba76c005cfc50ac7 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0ik9-0000900000-4a3e850d7237d0106c35 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-01ti-3894300000-fa0e7861362d7bf348bb | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0a7i-5910000000-17134bf01487bc71d373 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gz9-2002900000-02545f99732b7619c59d | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-9005400000-282d54d2414239340bc6 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9104100000-4eb16c3c40c7f98e3788 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-9e4d382267acd7d0da8c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ea-4103900000-d0ad37cdb8c4ebcc8b3f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9001000000-23d56965528e66b241e7 | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | View in JSpectraViewer |
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