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CHEBI:183819 - Methotrexate hydrate
| Formula | C20H22N8O5.H2O |
| Net Charge | 0 |
| Average Mass | 472.462 |
| Monoisotopic Mass | 472.18188 |
| SMILES | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.O |
| InChI | InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1 |
| InChIKey | FPJYMUQSRFJSEW-ZOWNYOTGSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | serum (BTO:0001239) | MetaboLights (MTBLS3487) | Strain: C57BL [EFO:0005181] |
| Roles Classification |
|---|
| Biological Role: | water-soluble vitamin (role) Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine. |
| Application: | nutraceutical A product in capsule, tablet or liquid form that provide essential nutrients, such as a vitamin, an essential mineral, a protein, an herb, or similar nutritional substance. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Methotrexate hydrate (CHEBI:183819) is a folic acids (CHEBI:37445) |
| IUPAC Name |
|---|
| (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate |