Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:37:05 UTC |
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Update date | 2015-07-21 06:57:57 UTC |
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Primary ID | FDB023937 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pentaglutamyl folate |
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Description | Pentaglutamyl folate 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. Pentaglutamyl folate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make pentaglutamyl folate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pentaglutamyl folate. |
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CAS Number | 33611-85-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C39H47N11O18 |
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IUPAC name | (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid |
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InChI Identifier | InChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1 |
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InChI Key | IVSPPVMFGMVDLI-LSBAASHUSA-N |
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Isomeric SMILES | NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1 |
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Average Molecular Weight | 957.8534 |
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Monoisotopic Molecular Weight | 957.310053755 |
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Classification |
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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
- Hexacarboxylic acid or derivatives
- Gamma-glutamyl alpha-amino acid
- Glutamic acid or derivatives
- Glutamine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Hippuric acid
- Hippuric acid or derivatives
- N-acyl-l-alpha-amino acid
- Pterin
- Alpha-amino acid or derivatives
- Pteridine
- Aminobenzamide
- Aminobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzamide
- Benzoyl
- Phenylalkylamine
- Aniline or substituted anilines
- Secondary aliphatic/aromatic amine
- Pyrimidone
- Aminopyrimidine
- Aralkylamine
- Benzenoid
- Pyrimidine
- Pyrazine
- Monocyclic benzene moiety
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Vinylogous amide
- Heteroaromatic compound
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Amino acid
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Carboxylic acid
- Organic nitrogen compound
- Amine
- Primary amine
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- 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: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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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 | splash10-0006-0431110039-e82a50f173284b80a45f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02di-0963210033-01459563f40d3517348e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-0941100011-ccbdbe9ecaa74488d688 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01pc-0000000039-1226142101fca20be81a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01p6-0221110189-729e1c148185d2c43673 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01r7-3921111133-9f8b512532cf0d55c3bd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kf-0000100095-1e0c913231216a48125f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0v03-0920121156-7a714a82fcd8fed3095d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-1921010100-9b60f3d631c5366cedd9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0005-0190220007-5a44a0d972612308502d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-015c-0763121924-d0d3b73ee8f9f735f441 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004j-0952000100-2f3e2230c16288b1ec0a | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 66096 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 73374 |
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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 | HMDB06487 |
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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 | 2304239 |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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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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