Cytarabin
Übersicht
Beschreibung
Cytarabine, also known as cytosine arabinoside, is a chemotherapy medication primarily used to treat various forms of leukemia, including acute myeloid leukemia, acute lymphocytic leukemia, and chronic myelogenous leukemia. It is also used in the treatment of non-Hodgkin’s lymphoma. Cytarabine is a pyrimidine nucleoside analog that inhibits DNA synthesis, making it effective in targeting rapidly dividing cancer cells .
Wirkmechanismus
Target of Action
Cytarabine, also known as cytosine arabinoside (ara-C), is a pyrimidine nucleoside analogue . Its primary target is the DNA synthesis process . It acts specifically during the S phase of the cell cycle, which is the period during which DNA replication occurs .
Mode of Action
Cytarabine exerts its effects through direct DNA damage and incorporation into DNA . It is cytotoxic to a wide variety of proliferating mammalian cells in culture . Under certain conditions, it can block the progression of cells from the G1 phase to the S-phase . The primary action of Cytarabine is the inhibition of DNA polymerase , resulting in decreased DNA synthesis and repair .
Biochemical Pathways
Cytarabine affects the DNA synthesis pathway by inhibiting the function of DNA polymerase . This results in the disruption of normal cell cycle progression, primarily affecting cells undergoing DNA synthesis (S-phase) and potentially blocking the progression of cells from the G1 phase to the S-phase .
Pharmacokinetics
Cytarabine is administered via injection into a vein, under the skin, or into the cerebrospinal fluid . It has a bioavailability of 20% when taken orally . It is metabolized in the liver and has a biphasic elimination half-life of 10 minutes to 1-3 hours . The primary route of excretion is through the kidneys .
Result of Action
The result of Cytarabine’s action is the inhibition of DNA synthesis , leading to cell death . It is cytotoxic to a wide variety of proliferating mammalian cells in culture . It primarily kills cells undergoing DNA synthesis (S-phase) and under certain conditions, blocks the progression of cells from the G1 phase to the S-phase .
Action Environment
The efficacy and stability of Cytarabine can be influenced by various environmental factors For instance, the drug’s effectiveness can be affected by the presence of other medications, the patient’s overall health status, and specific genetic factors.
Wissenschaftliche Forschungsanwendungen
Cytarabin hat eine breite Palette von Anwendungen in der wissenschaftlichen Forschung:
Chemie: Als Modellverbindung in Studien über Nukleosid-Analoga und ihre chemischen Eigenschaften verwendet.
Medizin: Wird häufig in Chemotherapieschemata für Leukämie und Lymphome eingesetzt.
Wirkmechanismus
This compound übt seine Wirkung aus, indem es die DNA-Polymerase hemmt, ein Enzym, das für die DNA-Synthese entscheidend ist. Es wird während der S-Phase des Zellzyklus in die DNA eingebaut, was zur Beendigung der DNA-Kettenverlängerung und letztendlich zum Zelltod führt. Dieser Mechanismus macht this compound besonders effektiv gegen sich schnell teilende Krebszellen .
Biochemische Analyse
Biochemical Properties
Cytarabine is a pyrimidine nucleoside analogue that inhibits the synthesis of DNA . Its actions are specific for the S phase of the cell cycle . It also has antiviral and immunosuppressant properties . Cytarabine is metabolized intracellularly into its active triphosphate form (cytosine arabinoside triphosphate) .
Cellular Effects
Cytarabine is cytotoxic to a wide variety of proliferating mammalian cells in culture . It exhibits cell phase specificity, primarily killing cells undergoing DNA synthesis (S-phase) and under certain conditions blocking the progression of cells from the G1 phase to the S-phase . The mechanisms that critically determine resistance to cytarabine appear to be related to a deficiency of cytarabine cellular uptake and retention, overexpression of enzymes inactivating cytarabine, increased cellular dCTP pools, and increased DNA repair .
Molecular Mechanism
Cytarabine acts through direct DNA damage and incorporation into DNA . This metabolite damages DNA by multiple mechanisms, including the inhibition of alpha-DNA polymerase, inhibition of DNA repair through an effect on beta-DNA polymerase, and incorporation into DNA .
Temporal Effects in Laboratory Settings
Cytarabine’s effects can change over time in laboratory settings. For instance, chemotherapy regimens can induce a suboptimal clinical outcome in a fraction of patients . The individual variability in clinical response to treatments among patients is associated with intracellular accumulation of Ara-CTP due to genetic variants related to metabolic enzymes .
Dosage Effects in Animal Models
The effects of Cytarabine can vary with different dosages in animal models . For instance, a higher dose of cytarabine leads to toxicity to normal organs and tissues . This toxicity and nonspecific distribution often lead to chemotherapeutic failure and noncompliance .
Metabolic Pathways
Cytarabine is involved in several metabolic pathways. It is metabolized intracellularly into its active triphosphate form (cytosine arabinoside triphosphate) . This metabolite then damages DNA by multiple mechanisms, including the inhibition of alpha-DNA polymerase, inhibition of DNA repair through an effect on beta-DNA polymerase, and incorporation into DNA .
Transport and Distribution
Cytarabine is transported and distributed within cells and tissuesSome studies suggest that lipophilic conjugates, including in combination with delivery vehicles, can be used to control drug delivery, distribution, and therapeutic profiles .
Subcellular Localization
It is known that Cytarabine primarily acts in the S phase of the cell cycle, suggesting that it localizes to the nucleus where DNA replication occurs .
Vorbereitungsmethoden
Synthesewege und Reaktionsbedingungen
Cytarabin wird aus Cytidin durch eine Reihe chemischer Reaktionen synthetisiert. Das traditionelle Herstellungsverfahren beinhaltet die Verwendung von Polyphosphorsäure zur Synthese von this compound aus Cytidin. Die Reaktionsbedingungen umfassen typischerweise Erhitzen und die Verwendung von Lösungsmitteln wie Wasser und Alkohol. Die Ausbeute dieses Prozesses liegt zwischen 29% und 40% .
Industrielle Produktionsverfahren
In industriellen Umgebungen wird this compound in großen Mengen unter Verwendung ähnlicher Synthesewege, jedoch mit optimierten Reaktionsbedingungen hergestellt, um Ausbeute und Reinheit zu maximieren. Der Prozess beinhaltet die Verwendung fortschrittlicher Reinigungstechniken, um sicherzustellen, dass das Endprodukt pharmazeutische Standards erfüllt .
Analyse Chemischer Reaktionen
Arten von Reaktionen
Cytarabin unterliegt verschiedenen chemischen Reaktionen, darunter:
Oxidation: this compound kann oxidiert werden, um verschiedene Derivate zu bilden.
Reduktion: Reduktionsreaktionen können die funktionellen Gruppen am this compound-Molekül verändern.
Substitution: Substitutionsreaktionen können bestimmte Atome oder Gruppen innerhalb der this compound-Struktur ersetzen.
Häufige Reagenzien und Bedingungen
Häufig verwendete Reagenzien in diesen Reaktionen sind Oxidationsmittel wie Wasserstoffperoxid, Reduktionsmittel wie Natriumborhydrid und verschiedene Katalysatoren, um Substitutionsreaktionen zu erleichtern. Die Reaktionsbedingungen umfassen oft kontrollierte Temperaturen und pH-Werte, um die gewünschten chemischen Umwandlungen zu gewährleisten .
Hauptprodukte
Die Hauptprodukte, die aus diesen Reaktionen gebildet werden, umfassen verschiedene this compound-Derivate, die unterschiedliche pharmakologische Eigenschaften und Anwendungen haben können .
Vergleich Mit ähnlichen Verbindungen
Ähnliche Verbindungen
Fludarabin: Ein weiteres Nukleosid-Analogon, das zur Behandlung von Leukämie eingesetzt wird.
Cladribin: Wird zur Behandlung von Haarzellleukämie und Multipler Sklerose eingesetzt.
Gemcitabin: Wird zur Behandlung verschiedener Krebsarten eingesetzt, darunter Bauchspeicheldrüsenkrebs und Brustkrebs.
Einzigartigkeit von Cytarabin
This compound ist einzigartig aufgrund seines spezifischen Wirkmechanismus, der auf die DNA-Polymerase abzielt und in die DNA eingebaut wird. Diese Spezifität macht es sehr effektiv bei der Behandlung bestimmter Arten von Leukämie. Darüber hinaus hat sich seine Verwendung in liposomalen Formulierungen gezeigt, dass sie im Vergleich zu anderen Chemotherapeutika die Kardiotoxizität reduziert .
Eigenschaften
IUPAC Name |
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one |
Source
|
|---|---|---|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
InChI |
InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1 |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
InChI Key |
UHDGCWIWMRVCDJ-CCXZUQQUSA-N |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Canonical SMILES |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Isomeric SMILES |
C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Molecular Formula |
C9H13N3O5 |
Source
|
| Record name | CYTARABINE | |
| Source | CAMEO Chemicals | |
| URL | https://cameochemicals.noaa.gov/chemical/20078 | |
| Description | CAMEO Chemicals is a chemical database designed for people who are involved in hazardous material incident response and planning. CAMEO Chemicals contains a library with thousands of datasheets containing response-related information and recommendations for hazardous materials that are commonly transported, used, or stored in the United States. CAMEO Chemicals was developed by the National Oceanic and Atmospheric Administration's Office of Response and Restoration in partnership with the Environmental Protection Agency's Office of Emergency Management. | |
| Explanation | CAMEO Chemicals and all other CAMEO products are available at no charge to those organizations and individuals (recipients) responsible for the safe handling of chemicals. However, some of the chemical data itself is subject to the copyright restrictions of the companies or organizations that provided the data. | |
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Related CAS |
69-74-9 (hydrochloride) |
Source
|
| Record name | Cytarabine [USAN:USP:INN:BAN:JAN] | |
| Source | ChemIDplus | |
| URL | https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000147944 | |
| Description | ChemIDplus is a free, web search system that provides access to the structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases, including the TOXNET system. | |
DSSTOX Substance ID |
DTXSID3022877 |
Source
|
| Record name | Cytarabine | |
| Source | EPA DSSTox | |
| URL | https://comptox.epa.gov/dashboard/DTXSID3022877 | |
| Description | DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology. | |
Molecular Weight |
243.22 g/mol |
Source
|
| Source | PubChem | |
| URL | https://pubchem.ncbi.nlm.nih.gov | |
| Description | Data deposited in or computed by PubChem | |
Physical Description |
Cytarabine appears as colorless crystals. Used as an antiviral agent., Solid |
Source
|
| Record name | CYTARABINE | |
| Source | CAMEO Chemicals | |
| URL | https://cameochemicals.noaa.gov/chemical/20078 | |
| Description | CAMEO Chemicals is a chemical database designed for people who are involved in hazardous material incident response and planning. CAMEO Chemicals contains a library with thousands of datasheets containing response-related information and recommendations for hazardous materials that are commonly transported, used, or stored in the United States. CAMEO Chemicals was developed by the National Oceanic and Atmospheric Administration's Office of Response and Restoration in partnership with the Environmental Protection Agency's Office of Emergency Management. | |
| Explanation | CAMEO Chemicals and all other CAMEO products are available at no charge to those organizations and individuals (recipients) responsible for the safe handling of chemicals. However, some of the chemical data itself is subject to the copyright restrictions of the companies or organizations that provided the data. | |
| Record name | Cytarabine | |
| Source | Human Metabolome Database (HMDB) | |
| URL | http://www.hmdb.ca/metabolites/HMDB0015122 | |
| Description | The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body. | |
| Explanation | HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications. | |
Solubility |
>36.5 [ug/mL] (The mean of the results at pH 7.4), Freely soluble, 1 G IN ABOUT 5 ML WATER & 500 ML ALC; 1 G IN ABOUT 1000 ML CHLOROFORM & 300 ML METHANOL, Soluble in water, 4.38e+01 g/L |
Source
|
| Record name | SID47193873 | |
| Source | Burnham Center for Chemical Genomics | |
| URL | https://pubchem.ncbi.nlm.nih.gov/bioassay/1996#section=Data-Table | |
| Description | Aqueous solubility in buffer at pH 7.4 | |
| Record name | Cytarabine | |
| Source | DrugBank | |
| URL | https://www.drugbank.ca/drugs/DB00987 | |
| Description | The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. | |
| Explanation | Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode) | |
| Record name | CYTARABINE | |
| Source | Hazardous Substances Data Bank (HSDB) | |
| URL | https://pubchem.ncbi.nlm.nih.gov/source/hsdb/3049 | |
| Description | The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel. | |
| Record name | Cytarabine | |
| Source | Human Metabolome Database (HMDB) | |
| URL | http://www.hmdb.ca/metabolites/HMDB0015122 | |
| Description | The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body. | |
| Explanation | HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications. | |
Mechanism of Action |
Cytarabine acts through direct DNA damage and incorporation into DNA. Cytarabine is cytotoxic to a wide variety of proliferating mammalian cells in culture. It exhibits cell phase specificity, primarily killing cells undergoing DNA synthesis (S-phase) and under certain conditions blocking the progression of cells from the G1 phase to the S-phase. Although the mechanism of action is not completely understood, it appears that cytarabine acts through the inhibition of DNA polymerase. A limited, but significant, incorporation of cytarabine into both DNA and RNA has also been reported., Cytarabine is converted intracellularly to the nucleotide, cytarabine triphosphate (ara-CTP, cytosine arabinoside triphosphate). Although the exact mechanism(s) of action of cytarabine has not been fully elucidated, cytarabine triphosphate appears to inhibit DNA polymerase by competing with the physiologic substrate, deoxycytidine triphosphate, resulting in the inhibition of DNA synthesis. Although limited, incorporation of cytarabine triphosphate into DNA and RNA may also contribute to the cytotoxic effects of the drug., Cytarabine is a potent immunosuppressant which can suppress humoral and/or cellular immune responses; however, the drug does not decrease preexisting antibody titers and has no effect on established delayed hypersensitivity reactions., Cytarabine liposome injection is a sustained-release formulation of the active ingredient cytarabine designed for direct administration into the cerebrospinal fluid (CSF). Cytarabine is a cell cycle phase-specific antineoplastic agent, affecting cells only during the S-phase of cell division. Intracellularly, cytarabine is converted into cytarabine-5'-triphosphate (ara-CTP), which is the active metabolite. The mechanism of action is not completely understood, but it appears that ara-CTP acts primarily through inhibition of DNA polymerase. Incorporation into DNA and RNA may also contribute to cytarabine cytotoxicity. Cytarabine is cytotoxic to a wide variety of proliferating mammalian cells in culture. /Cytarabine liposome injection/ |
Source
|
| Record name | Cytarabine | |
| Source | DrugBank | |
| URL | https://www.drugbank.ca/drugs/DB00987 | |
| Description | The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. | |
| Explanation | Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode) | |
| Record name | CYTARABINE | |
| Source | Hazardous Substances Data Bank (HSDB) | |
| URL | https://pubchem.ncbi.nlm.nih.gov/source/hsdb/3049 | |
| Description | The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel. | |
Color/Form |
Prisms from 50% ethanol, WHITE TO OFF-WHITE CRYSTALLINE POWDER | |
CAS No. |
147-94-4 |
Source
|
| Record name | CYTARABINE | |
| Source | CAMEO Chemicals | |
| URL | https://cameochemicals.noaa.gov/chemical/20078 | |
| Description | CAMEO Chemicals is a chemical database designed for people who are involved in hazardous material incident response and planning. CAMEO Chemicals contains a library with thousands of datasheets containing response-related information and recommendations for hazardous materials that are commonly transported, used, or stored in the United States. CAMEO Chemicals was developed by the National Oceanic and Atmospheric Administration's Office of Response and Restoration in partnership with the Environmental Protection Agency's Office of Emergency Management. | |
| Explanation | CAMEO Chemicals and all other CAMEO products are available at no charge to those organizations and individuals (recipients) responsible for the safe handling of chemicals. However, some of the chemical data itself is subject to the copyright restrictions of the companies or organizations that provided the data. | |
| Record name | Cytarabine | |
| Source | CAS Common Chemistry | |
| URL | https://commonchemistry.cas.org/detail?cas_rn=147-94-4 | |
| Description | CAS Common Chemistry is an open community resource for accessing chemical information. Nearly 500,000 chemical substances from CAS REGISTRY cover areas of community interest, including common and frequently regulated chemicals, and those relevant to high school and undergraduate chemistry classes. This chemical information, curated by our expert scientists, is provided in alignment with our mission as a division of the American Chemical Society. | |
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| Record name | Cytarabine [USAN:USP:INN:BAN:JAN] | |
| Source | ChemIDplus | |
| URL | https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000147944 | |
| Description | ChemIDplus is a free, web search system that provides access to the structure and nomenclature authority files used for the identification of chemical substances cited in National Library of Medicine (NLM) databases, including the TOXNET system. | |
| Record name | Cytarabine | |
| Source | DrugBank | |
| URL | https://www.drugbank.ca/drugs/DB00987 | |
| Description | The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. | |
| Explanation | Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode) | |
| Record name | Cytarabine | |
| Source | EPA DSSTox | |
| URL | https://comptox.epa.gov/dashboard/DTXSID3022877 | |
| Description | DSSTox provides a high quality public chemistry resource for supporting improved predictive toxicology. | |
| Record name | Cytarabine | |
| Source | European Chemicals Agency (ECHA) | |
| URL | https://echa.europa.eu/substance-information/-/substanceinfo/100.005.188 | |
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| Record name | CYTARABINE | |
| Source | FDA Global Substance Registration System (GSRS) | |
| URL | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/04079A1RDZ | |
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| Record name | CYTARABINE | |
| Source | Hazardous Substances Data Bank (HSDB) | |
| URL | https://pubchem.ncbi.nlm.nih.gov/source/hsdb/3049 | |
| Description | The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel. | |
| Record name | Cytarabine | |
| Source | Human Metabolome Database (HMDB) | |
| URL | http://www.hmdb.ca/metabolites/HMDB0015122 | |
| Description | The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body. | |
| Explanation | HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications. | |
Melting Point |
414 to 415 °F (NTP, 1992), 186-188, 212-213 °C, 212 - 213 °C |
Source
|
| Record name | CYTARABINE | |
| Source | CAMEO Chemicals | |
| URL | https://cameochemicals.noaa.gov/chemical/20078 | |
| Description | CAMEO Chemicals is a chemical database designed for people who are involved in hazardous material incident response and planning. CAMEO Chemicals contains a library with thousands of datasheets containing response-related information and recommendations for hazardous materials that are commonly transported, used, or stored in the United States. CAMEO Chemicals was developed by the National Oceanic and Atmospheric Administration's Office of Response and Restoration in partnership with the Environmental Protection Agency's Office of Emergency Management. | |
| Explanation | CAMEO Chemicals and all other CAMEO products are available at no charge to those organizations and individuals (recipients) responsible for the safe handling of chemicals. However, some of the chemical data itself is subject to the copyright restrictions of the companies or organizations that provided the data. | |
| Record name | Cytarabine | |
| Source | DrugBank | |
| URL | https://www.drugbank.ca/drugs/DB00987 | |
| Description | The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. | |
| Explanation | Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode) | |
| Record name | CYTARABINE | |
| Source | Hazardous Substances Data Bank (HSDB) | |
| URL | https://pubchem.ncbi.nlm.nih.gov/source/hsdb/3049 | |
| Description | The Hazardous Substances Data Bank (HSDB) is a toxicology database that focuses on the toxicology of potentially hazardous chemicals. It provides information on human exposure, industrial hygiene, emergency handling procedures, environmental fate, regulatory requirements, nanomaterials, and related areas. The information in HSDB has been assessed by a Scientific Review Panel. | |
| Record name | Cytarabine | |
| Source | Human Metabolome Database (HMDB) | |
| URL | http://www.hmdb.ca/metabolites/HMDB0015122 | |
| Description | The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body. | |
| Explanation | HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications. | |
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| Precursor scoring | Relevance Heuristic |
|---|---|
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| Model | Template_relevance |
| Template Set | Pistachio/Bkms_metabolic/Pistachio_ringbreaker/Reaxys/Reaxys_biocatalysis |
| Top-N result to add to graph | 6 |
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