Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-25 03:29:39 UTC |
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Update Date | 2016-10-28 10:04:16 UTC |
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Accession Number | CHEM021402 |
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Identification |
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Common Name | 7-Hydroxy Methotrexate |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - Suspected Compounds - Waste Water
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioate | Generator |
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Chemical Formula | C20H22N8O6 |
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Average Molecular Mass | 470.446 g/mol |
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Monoisotopic Mass | 470.166 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2-[(4-{[(4-amino-2-imino-7-oxo-1,2,3,7-tetrahydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid |
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Traditional Name | 2-[(4-{[(4-amino-2-imino-7-oxo-1,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid |
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SMILES | CN(CC1=NC2=C(N)NC(=N)NC2=NC1=O)C1=CC=C(C=C1)C(=O)NC(CCC(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32) |
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InChI Key | HODZDDDNGRLGSI-UHFFFAOYSA-N |
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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
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Hippuric acid or derivatives
- Aminobenzamide
- Aminobenzoic acid or derivatives
- Alpha-amino acid or derivatives
- Benzoic acid or derivatives
- Benzamide
- Aniline or substituted anilines
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Benzoyl
- Aminopyrimidine
- Aralkylamine
- Dicarboxylic acid or derivatives
- Pyrimidine
- Pyrazine
- Benzenoid
- Monocyclic benzene moiety
- Imidolactam
- Heteroaromatic compound
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Lactam
- Secondary carboxylic acid amide
- Tertiary amine
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0211900000-3f6a31961447a6c3a3cf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0593300000-436e11c1bcc8aada281e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-007p-2920000000-1e30ad6e8c6693cd6eb2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-0000900000-8e02d0e145c1748ecef3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kdi-2353900000-d6db28e19f0bb4d5d45a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-6952000000-e15aae40d4be7ab4c241 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 342919 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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