Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:20:56 UTC |
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Update Date | 2022-03-07 02:56:01 UTC |
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HMDB ID | HMDB0039001 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Purothionin AII |
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Description | Purothionin AII belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Purothionin AII has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, common wheats (Triticum aestivum), and wheats (Triticum). This could make purothionin aii a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Purothionin AII. |
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Structure | CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 |
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Synonyms | Value | Source |
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a1-Purothionin | HMDB | Antimycin a3 | HMDB | Blastmycin | HMDB | Blastomycin | HMDB | Peptide SP2 | HMDB | N-[(3S,4R,7R,8R,9S)-7-Butyl-4,9-dimethyl-8-[(3-methylbutanoyl)oxy]-2,6-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate | Generator | ANTIMYCIN a(3) | MeSH |
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Chemical Formula | C26H36N2O9 |
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Average Molecular Weight | 520.572 |
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Monoisotopic Molecular Weight | 520.24208076 |
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IUPAC Name | (2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate |
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Traditional Name | (2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate |
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CAS Registry Number | 58239-09-1 |
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SMILES | CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O |
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InChI Identifier | InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 |
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InChI Key | PVEVXUMVNWSNIG-PDPGNHKXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- Acylaminobenzoic acid or derivatives
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Salicylamide
- Salicylic acid or derivatives
- Benzamide
- Anilide
- Tricarboxylic acid or derivatives
- Benzoyl
- N-arylamide
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Fatty acyl
- Vinylogous acid
- Carboxamide group
- Carboxylic acid ester
- Lactone
- Secondary carboxylic acid amide
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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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 SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Purothionin AII,1TMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3858.3 | Semi standard non polar | 33892256 | Purothionin AII,1TMS,isomer #2 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3706.1 | Semi standard non polar | 33892256 | Purothionin AII,1TMS,isomer #3 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3661.8 | Semi standard non polar | 33892256 | Purothionin AII,2TMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3729.3 | Semi standard non polar | 33892256 | Purothionin AII,2TMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3507.2 | Standard non polar | 33892256 | Purothionin AII,2TMS,isomer #2 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3713.6 | Semi standard non polar | 33892256 | Purothionin AII,2TMS,isomer #2 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3469.5 | Standard non polar | 33892256 | Purothionin AII,2TMS,isomer #3 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3551.8 | Semi standard non polar | 33892256 | Purothionin AII,2TMS,isomer #3 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3472.5 | Standard non polar | 33892256 | Purothionin AII,3TMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3630.5 | Semi standard non polar | 33892256 | Purothionin AII,3TMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C)=C2O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3493.9 | Standard non polar | 33892256 | Purothionin AII,1TBDMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 4050.9 | Semi standard non polar | 33892256 | Purothionin AII,1TBDMS,isomer #2 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3891.9 | Semi standard non polar | 33892256 | Purothionin AII,1TBDMS,isomer #3 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3850.1 | Semi standard non polar | 33892256 | Purothionin AII,2TBDMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 4106.4 | Semi standard non polar | 33892256 | Purothionin AII,2TBDMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(NC=O)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3862.4 | Standard non polar | 33892256 | Purothionin AII,2TBDMS,isomer #2 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 4053.9 | Semi standard non polar | 33892256 | Purothionin AII,2TBDMS,isomer #2 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3792.3 | Standard non polar | 33892256 | Purothionin AII,2TBDMS,isomer #3 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3930.9 | Semi standard non polar | 33892256 | Purothionin AII,2TBDMS,isomer #3 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3806.5 | Standard non polar | 33892256 | Purothionin AII,3TBDMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 4112.7 | Semi standard non polar | 33892256 | Purothionin AII,3TBDMS,isomer #1 | CCCC[C@H]1C(=O)O[C@H](C)[C@H](N(C(=O)C2=CC=CC(N(C=O)[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C | 3974.3 | Standard non polar | 33892256 |
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