Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2007-05-23 11:45:37 UTC |
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Update Date | 2021-09-14 15:41:51 UTC |
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HMDB ID | HMDB0006487 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | 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 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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Synonyms | Value | Source |
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Pentaglutamyl folic acid | Generator | Pte-penta-glu | HMDB | Pteroylpentaglutamate | HMDB | Pteroylpentaglutamic acid | HMDB | (2S)-2-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-4-{[(4S)-4-carboxy-1-hydroxy-4-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]butylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxybutylidene]amino}-1-hydroxybutylidene]amino}pentanedioate | Generator, HMDB |
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Chemical Formula | C39H47N11O18 |
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Average Molecular Weight | 957.8534 |
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Monoisotopic Molecular Weight | 957.310053755 |
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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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Traditional Name | (2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid |
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CAS Registry Number | 33611-85-7 |
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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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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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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
- 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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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 | Solid |
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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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available | Show more...
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Spectra |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Positive-QTOF | splash10-0006-0431110039-e82a50f173284b80a45f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Positive-QTOF | splash10-02di-0963210033-01459563f40d3517348e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Positive-QTOF | splash10-0fb9-0941100011-ccbdbe9ecaa74488d688 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Negative-QTOF | splash10-01pc-0000000039-1226142101fca20be81a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Negative-QTOF | splash10-01p6-0221110189-729e1c148185d2c43673 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Negative-QTOF | splash10-01r7-3921111133-9f8b512532cf0d55c3bd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Negative-QTOF | splash10-00kf-0000100095-1e0c913231216a48125f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Negative-QTOF | splash10-0v03-0920121156-7a714a82fcd8fed3095d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Negative-QTOF | splash10-0udi-1921010100-9b60f3d631c5366cedd9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 10V, Positive-QTOF | splash10-0005-0190220007-5a44a0d972612308502d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 20V, Positive-QTOF | splash10-015c-0763121924-d0d3b73ee8f9f735f441 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pentaglutamyl folate 40V, Positive-QTOF | splash10-004j-0952000100-2f3e2230c16288b1ec0a | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Extracellular
- Mitochondria
- Lysosome
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB023937 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 66096 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | 2304239 |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 73374 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Bagley PJ, Selhub J: Analysis of folate form distribution by affinity followed by reversed- phase chromatography with electrical detection. Clin Chem. 2000 Mar;46(3):404-11. [PubMed:10702529 ]
- Lucock MD, Daskalakis I, Schorah CJ, Lumb CH, Oliver M, Devitt H, Wild J, Dowell AC, Levene MI: Folate-homocysteine interrelations: potential new markers of folate status. Mol Genet Metab. 1999 May;67(1):23-35. [PubMed:10329020 ]
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