CHEBI:183819 - Methotrexate hydrate

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ChEBI Name Methotrexate hydrate
ChEBI ID CHEBI:183819
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H22N8O5.H2O
Net Charge 0
Average Mass 472.462
Monoisotopic Mass 472.18188
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
SMILES OC(=O)[C@@H](NC(=O)C1=CC=C(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)C=C1)CCC(O)=O.O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in serum (BTO:0001239). of strain C57BL [EFO:0005181] See: MetaboLights Study
Roles Classification
Biological Role(s): 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.
(via B vitamin )
Application(s): 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.
(via B vitamin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
Manual Xref Database
145072 ChemSpider
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Registry Number Type Source
6745-93-3 CAS Registry Number ChemIDplus