Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:20:46 UTC |
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Update date | 2015-07-21 06:57:24 UTC |
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Primary ID | FDB022864 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pteroyl-D-glutamic acid |
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Description | The active metabolite of Folic acid, is used principally as its calcium salt as an antidote to folic acid antagonists which block the conversion of folic acid to folinic acid.
Folic acid, a water-soluble B-complex vitamin, is found in foods such as liver, kidneys, yeast, and leafy, green vegetables. Folic acid is used to diagnose folate deficiency and to treat topical sprue and megaloblastic and macrocytic anemias, hematologic complications resulting from a deficiency in folic acid.; A member of the vitamin B family that stimulates the hematopoietic system. It is present in the liver and kidney and is found in mushrooms, spinach, yeast, green leaves, and grasses (poaceae). Folic acid is used in the treatment and prevention of folate deficiencies and megaloblastic anemia. [HMDB] |
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CAS Number | 54353-24-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H23N7O7 |
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IUPAC name | (2R)-2-[(4-{[(2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid |
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InChI Identifier | InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m1/s1 |
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InChI Key | VVIAGPKUTFNRDU-ZGTCLIOFSA-N |
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Isomeric SMILES | NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(O)=O)C(O)=O)N2C=O)N1 |
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Average Molecular Weight | 473.4393 |
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Monoisotopic Molecular Weight | 473.165896125 |
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Classification |
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Description | Belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit. |
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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 |
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Alternative Parents | |
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Substituents | - Tetrahydrofolic acid
- Glutamic acid or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Hippuric acid
- Hippuric acid or derivatives
- Alpha-amino acid or derivatives
- Aminobenzamide
- Aminobenzoic acid or derivatives
- Benzamide
- Benzoic acid or derivatives
- Benzoyl
- Aniline or substituted anilines
- Phenylalkylamine
- Aminopyrimidine
- Secondary aliphatic/aromatic amine
- Pyrimidone
- Dicarboxylic acid or derivatives
- Benzenoid
- Pyrimidine
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous amide
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Amino acid
- Carboxamide group
- Secondary amine
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Organooxygen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Primary amine
- Organonitrogen 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: |
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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 | Pteroyl-D-glutamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-2422900000-61276ec015d5c3fb2297 | Spectrum | Predicted GC-MS | Pteroyl-D-glutamic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uka-9427488000-cd9812c2233ee90808d9 | Spectrum | Predicted GC-MS | Pteroyl-D-glutamic acid, 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 | splash10-0a6r-0020900000-1fdb7557d50b8b75dd4e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-057i-0572900000-9baef8df5d92bf6da7a8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kha-0691100000-14922cbaa4433ddf1cea | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fmi-0000900000-e3889708bf52096f1b7c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fbc-0011900000-763f9f6ce64cd38ccc0f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-8894100000-22b9eb84c3e99ce6b4d9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-56bf354a786254d088f4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fb9-1220900000-d93259006e38248d26b4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-5920100000-575460bfef119781af80 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00fr-0005900000-5985bdc6c069ecc00046 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056s-1597400000-db859aadd61942f2e80b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05o0-0921000000-ddf359b6fc3776d45401 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 49292 |
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ChEMBL ID | CHEMBL224622 |
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KEGG Compound ID | D01211 |
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Pubchem Compound ID | 54575 |
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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 | HMDB02140 |
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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 | Pteroylmonoglutamate |
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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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