Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:40:43 UTC |
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Update date | 2015-07-21 06:58:01 UTC |
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Primary ID | FDB024157 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | L-2-Aminoadipate adenylate |
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Description | L-2-Aminoadipate adenylate, also known as 5-adenylyl-2-aminoadipate or alpha-aminoadipoyl-C6-AMP, belongs to the class of organic compounds known as 5'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated. L-2-Aminoadipate adenylate is a very strong basic compound (based on its pKa). |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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L-2-Aminoadipic acid adenylic acid | Generator | 5-Adenylyl-2-aminoadipate | HMDB | alpha-Aminoadipoyl-C6-AMP | HMDB | (2S)-2-Amino-6-[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoate | HMDB |
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Predicted Properties | |
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Chemical Formula | C16H23N6O10P |
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IUPAC name | (2S)-2-amino-6-[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoic acid |
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InChI Identifier | InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15?/m0/s1 |
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InChI Key | POJWEBKSMOTPNS-ILUWSIKFSA-N |
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Isomeric SMILES | N[C@@H](CCCC(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O |
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Average Molecular Weight | 490.3618 |
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Monoisotopic Molecular Weight | 490.121327498 |
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Classification |
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Description | Belongs to the class of organic compounds known as 5'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleotides |
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Sub Class | Purine ribonucleotides |
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Direct Parent | 5'-acylphosphoadenosines |
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Alternative Parents | |
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Substituents | - 5'-acylphosphoadenosine
- Pentose phosphate
- Pentose-5-phosphate
- N-glycosyl compound
- Glycosyl compound
- 6-aminopurine
- Monosaccharide phosphate
- Alpha-amino acid
- Alpha-amino acid or derivatives
- L-alpha-amino acid
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Medium-chain fatty acid
- Hydroxy fatty acid
- Acyl phosphate
- Monoalkyl phosphate
- Aminopyrimidine
- Imidolactam
- Monosaccharide
- N-substituted imidazole
- Organic phosphoric acid derivative
- Alkyl phosphate
- Fatty acyl
- Phosphoric acid ester
- Dicarboxylic acid or derivatives
- Fatty acid
- Pyrimidine
- Azole
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- 1,2-diol
- Carboxylic acid salt
- Amino acid
- Amino acid or derivatives
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Organic salt
- Alcohol
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- 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 | Source: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | L-2-Aminoadipate adenylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006t-5964200000-acdda8931d3ab87181db | Spectrum | Predicted GC-MS | L-2-Aminoadipate adenylate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-5770945000-7020e281db779956ae78 | Spectrum | Predicted GC-MS | L-2-Aminoadipate adenylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1911500000-804e1e358cbe4d6ed7e9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1900000000-5749eb7dc870f8022bc3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-4900000000-667c1cf3b76819c1d461 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03ni-8775900000-afc9a641c5c823212705 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-7911000000-4324a475bbd0937df5fa | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-003r-9500000000-c83f1bc791359b441bc2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004s-1014900000-4c787830c3ae44315d84 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9101300000-80499d8bdebac1354eaf | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9101000000-28ec44ce5070551e39e5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0001900000-511068c611d91fd947b0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f7a-0920300000-f718578d6064f4a1454d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-1900000000-0f05ca2502039c38724a | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C05560 |
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Pubchem Compound ID | 53477910 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB06941 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Acyl-CoA synthetase family member 4 | AASDH | Q4L235 | L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase | AASDHPPT | Q9NRN7 |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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