Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:47:18 UTC |
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Update date | 2015-07-21 06:59:34 UTC |
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Primary ID | FDB028919 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Tetrahydropteroyltri-L-glutamate |
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Description | Tetrahydropteroyltri-L-glutamic acid, also known as (6S)-H4pteglu3, belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) . Tetrahydropteroyltri-L-glutamic acid exists in all living species, ranging from bacteria to plants to humans. Tetrahydropteroyltri-L-glutamic acid 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 tetrahydropteroyltri-L-glutamic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tetrahydropteroyltri-L-glutamic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C29H37N9O12 |
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IUPAC name | (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid |
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InChI Identifier | InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1 |
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InChI Key | RXWVHRYZTWZATH-XSLAGTTESA-N |
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Isomeric SMILES | NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=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)N2)N1 |
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Average Molecular Weight | 703.6572 |
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Monoisotopic Molecular Weight | 703.256167693 |
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Classification |
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Description | Belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pteridines and derivatives |
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Sub Class | Pterins and derivatives |
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Direct Parent | Tetrahydrofolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetrahydrofolic acid or derivatives
- Alpha-oligopeptide
- Gamma-glutamyl alpha-amino acid
- Glutamic acid or derivatives
- Glutamine or derivatives
- Tetracarboxylic acid or derivatives
- Hippuric acid or derivatives
- Hippuric acid
- N-acyl-l-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Aminobenzamide
- Alpha-amino acid or derivatives
- Aminobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzamide
- Phenylalkylamine
- Benzoyl
- Aniline or substituted anilines
- Aminopyrimidine
- Pyrimidone
- Secondary aliphatic/aromatic amine
- N-acyl-amine
- Pyrimidine
- Fatty acyl
- Monocyclic benzene moiety
- Fatty amide
- Benzenoid
- Vinylogous amide
- Heteroaromatic compound
- Amino acid or derivatives
- Amino acid
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Secondary amine
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: |
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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 | Type | Description | Splash Key | View |
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Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-0330229000-26f7358d09d8be8dd6bc | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_1_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Tetrahydropteroyltri-L-glutamate, TMS_2_12, 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 | splash10-053i-0430109000-eac2681831f71dca6e8b | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0950105000-4fcd371853d69be99f61 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0930101000-93bebce6dc25dfe950c3 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0kal-0000009200-1222553f516303fcc67b | 2015-09-16 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01po-0110119000-86fae98cd0220bb8d84f | 2015-09-16 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054p-6941212000-00e3dffa2369077ff1f0 | 2015-09-16 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f72-0190125500-66fcaf7dd19aada1c2a5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-055e-0890461000-4f80e46b7c8bdfa76947 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01q9-1960030000-fb370cb9f66800f069e9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0001009700-73c689fed96633d0e3c4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ufr-0921105100-6c0b5caba5aa9d72304b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ufr-1910000000-3587158aa91827b1a1f2 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 17625690 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C04144 |
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Pubchem Compound ID | 16722112 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17420 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12290 |
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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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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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