Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:07:20 UTC |
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Update Date | 2021-09-26 23:01:26 UTC |
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HMDB ID | HMDB0250147 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Cholylglycyltyrosine |
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Description | Cholylglycyltyrosine 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. Based on a literature review very few articles have been published on Cholylglycyltyrosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholylglycyltyrosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholylglycyltyrosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(CCC(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C InChI=1S/C35H52N2O8/c1-19(4-11-30(42)36-18-31(43)37-27(33(44)45)14-20-5-7-22(38)8-6-20)24-9-10-25-32-26(17-29(41)35(24,25)3)34(2)13-12-23(39)15-21(34)16-28(32)40/h5-8,19,21,23-29,32,38-41H,4,9-18H2,1-3H3,(H,36,42)(H,37,43)(H,44,45) |
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Synonyms | Not Available |
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Chemical Formula | C35H52N2O8 |
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Average Molecular Weight | 628.807 |
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Monoisotopic Molecular Weight | 628.372366642 |
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IUPAC Name | 3-(4-hydroxyphenyl)-2-[2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)acetamido]propanoic acid |
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Traditional Name | 3-(4-hydroxyphenyl)-2-[2-(4-{5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)acetamido]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCC(=O)NCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C |
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InChI Identifier | InChI=1S/C35H52N2O8/c1-19(4-11-30(42)36-18-31(43)37-27(33(44)45)14-20-5-7-22(38)8-6-20)24-9-10-25-32-26(17-29(41)35(24,25)3)34(2)13-12-23(39)15-21(34)16-28(32)40/h5-8,19,21,23-29,32,38-41H,4,9-18H2,1-3H3,(H,36,42)(H,37,43)(H,44,45) |
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InChI Key | HERYPGYAYHTUGY-UHFFFAOYSA-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
- Trihydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- Alpha-dipeptide
- Alpha peptide
- Tyrosine or derivatives
- 7-hydroxysteroid
- Hydroxysteroid
- 12-hydroxysteroid
- 3-hydroxysteroid
- Phenylalanine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- N-substituted-alpha-amino acid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Fatty amide
- Monocyclic benzene moiety
- Cyclic alcohol
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 265.404 | 30932474 | DeepCCS | [M+Na]+ | 240.364 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_17) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cholylglycyltyrosine GC-MS (TMS_2_18) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cholylglycyltyrosine 10V, Positive-QTOF | splash10-01u0-0500239000-196d0d682e88de176c34 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cholylglycyltyrosine 20V, Positive-QTOF | splash10-000i-0900200000-ef5a4411785e18cd4139 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cholylglycyltyrosine 40V, Positive-QTOF | splash10-0a4v-2900100000-7afe627f7d9a3d00fd28 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cholylglycyltyrosine 10V, Negative-QTOF | splash10-004i-0100009000-019bbf22b130e087b252 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cholylglycyltyrosine 20V, Negative-QTOF | splash10-02dj-2900504000-64192af491e7530ddd19 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cholylglycyltyrosine 40V, Negative-QTOF | splash10-00di-9401300000-81ad162cc7914c972db8 | 2021-10-12 | Wishart Lab | View Spectrum |
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