Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:41:50 UTC |
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Update Date | 2019-07-23 06:33:39 UTC |
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HMDB ID | HMDB0041053 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ustiloxin C |
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Description | Ustiloxin C belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Ustiloxin C is a very strong basic compound (based on its pKa). Outside of the human body, Ustiloxin C has been detected, but not quantified in, cereals and cereal products. This could make ustiloxin C a potential biomarker for the consumption of these foods. |
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Structure | |
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Synonyms | Value | Source |
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2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate | Generator | 2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulphinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetate | Generator | 2-({[3-ethyl-6,9,11,15-tetrahydroxy-13-(2-hydroxyethanesulphinyl)-3,7-dimethyl-10-(methylamino)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),5,8,12,14-pentaen-4-yl](hydroxy)methylidene}amino)acetic acid | Generator | Ustiloxin C | MeSH |
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Chemical Formula | C23H34N4O10S |
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Average Molecular Weight | 558.602 |
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Monoisotopic Molecular Weight | 558.199564018 |
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IUPAC Name | 2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid |
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Traditional Name | {[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid |
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CAS Registry Number | 158274-98-7 |
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SMILES | CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO |
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InChI Identifier | InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31) |
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InChI Key | GLUWKRSBTMPQNR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Macrolactam
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Alkyl aryl ether
- Aralkylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Amino acid or derivatives
- Amino acid
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Secondary alcohol
- Sulfoxide
- Carboxylic acid
- Oxacycle
- Secondary aliphatic amine
- Ether
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Sulfinyl compound
- Secondary amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Amine
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Primary alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physical Properties |
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State | Not Available |
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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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| Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100380000-d3724b48e76a1dac157c | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00r6-9100064000-99b5dea4ecd96350b96d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-3000190000-138679701136f259040b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pdi-9300320000-8efe89767a81ac7be1db | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6s-9000300000-baa35e085eae6de48945 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-1000290000-514c33d202d9c512ea23 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-022i-6000790000-44fbf4e57c5f8e75d37d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01vo-9000400000-095650feec35c21c2a7a | Spectrum |
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