Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:37:57 UTC |
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Updated at | 2021-08-12 19:51:51 UTC |
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NP-MRD ID | NP0002687 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Folate |
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Provided By | BMRB |
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Description | (2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on (2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid. |
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Structure | OC(=O)CC[C@@H](NC(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)C(O)=O InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 |
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Synonyms | Value | Source |
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(2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate | Generator |
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Chemical Formula | C19H19N7O6 |
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Average Mass | 441.4040 Da |
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Monoisotopic Mass | 441.13968 Da |
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IUPAC Name | (2R)-2-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid |
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Traditional Name | (2R)-2-[(4-{[(4-hydroxy-2-imino-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CC[C@@H](NC(=O)C1=CC=C(NCC2=NC3=C(NC(=N)N=C3O)N=C2)C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 |
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InChI Key | OVBPIULPVIDEAO-GFCCVEGCSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units. |
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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 | Folic acids |
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Alternative Parents | |
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Substituents | - Folic acid
- Glutamic acid or derivatives
- Hippuric acid or derivatives
- Hippuric acid
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Aminobenzamide
- Aminobenzoic acid or derivatives
- Benzoic acid or derivatives
- Benzamide
- Benzoyl
- Phenylalkylamine
- Aniline or substituted anilines
- Aminopyrimidine
- Aralkylamine
- Pyrimidone
- Secondary aliphatic/aromatic amine
- Pyrimidine
- Pyrazine
- Benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Vinylogous amide
- Heteroaromatic compound
- Carboxamide group
- Amino acid or derivatives
- Amino acid
- Secondary carboxylic acid amide
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Secondary amine
- Organic nitrogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
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