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ацетилкарнитин Acetylcarnitine C9H17NO4 — эфир уксусной кислоты, карнитин

Ацетилкарнитин  -Acetylcarnitine C9H17NO4 — эфир уксусной кислоты, карнитин, что облегчает перемещение Ацетила-КоА в матрицы МИТОХОНДРИЙ млекопитающих при окислении жирных кислот. Compound Summary for CID 1 Acetylcarnitine.

Chemical Names: Acetyl-DL-carnitine; Acetylcarnitine; DL-O-Acetylcarnitine; Acetyl carnitine; DL-Acetylcarnitine; 3-(acetyloxy)-4-(trimethylazaniumyl)butanoate
Molecular Formula: C9 H17 NO 4
Molecular Weight: 203.238 g/mol
InChI Key: RDHQFKQIGNGIED-UHFFFAOYSA-N
Drug Information: Therapeutic Uses Clinical Trials

Acetylcarnitine is an acetic acid ester of CARNITINE that facilitates movement of ACETYL COA into the matrices of mammalian MITOCHONDRIA during the oxidation of FATTY ACIDS. O-acetylcarnitine is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It derives from an acetic acid. It is a conjugate base of an O-acetylcarnitinium.

Names and Identifiers

Record identifiers, synonyms, chemical names, descriptors, etc
    1. Computed Descriptors

      Descriptors generated from chemical structure input
      1. IUPAC Name

        Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards.
        3-acetyloxy-4-(trimethylazaniumyl)butanoate
      2. InChI

        International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard.
        InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
      3. InChI Key

        International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard.
        RDHQFKQIGNGIED-UHFFFAOYSA-N
      4. Canonical SMILES

        Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information.
        CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

Molecular Formula

A chemical formula is a way of expressing information about the proportions of atoms that constitute a particular chemical compound, using a single line of chemical element symbols and numbers. PubChem uses the Hill system whereby the number of carbon atoms in a molecule is indicated first, the number of hydrogen atoms second, and then the number of all other chemical elements in alphabetical order. When the formula contains no carbon, all the elements, including hydrogen, are listed alphabetically. Sources other than PubChem may include a variant of the formula that is more structural or natural to chemists, for example «H2SO4» for sulfuric acid, rather than the Hill version «H2O4S.»
C9 H17 NO 4
    1. Other Identifiers

      Important identifiers assigned to this chemical substance by authoritative organizations
      1. CAS

        A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the American Chemical Society (ACS) often used to help describe chemical ingredients.
        870-77-9
        14992-62-2

Synonyms

Alternative names for this PubChem Compound record. A compound can have many different names. For example, acetone (CH3C(=O)CH3) is also known as propanone, propan-2-one, or dimethyl ketone. The brand name of a product is commonly used to indicate the primary chemical ingredient(s) in the product (e.g., Tylenol, a common pain killer, is often used for acetaminophen, its active ingredient). Another example of common synonyms is record identifiers used in different data collections, such as Chemical Abstract Service (CAS) registry numbers, FDA UNII (Unique Ingredient Identifiers), and many others. All these various names and identifiers that designate this compound are organized under the Synonyms section.
      • Acetyl Carnitine
      • Acetyl L Carnitine
      • Acetyl-L-Carnitine
      • Acetylcarnitine
      • Acetylcarnitine, (R)-Isomer
      • Alcar
      • Branigen
      • Carnitine, Acetyl
      • Levocarnitine Acetyl
      • Medosan

        MeSH Entry Terms

      • Medical Subject Heading (MeSH) names or identifiers matching this PubChem Compound record. The matching between the MeSH and compound records is performed by name matching (i.e., identical common names).
      • Acetyl-DL-carnitine
      • acetylcarnitine
      • DL-O-Acetylcarnitine
      • Acetyl carnitine

DL-Acetylcarnitine 3-(acetyloxy)-4-(trimethylazaniumyl)butanoate Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate, DL- 870-77-9 3-acetyloxy-4-(trimethylazaniumyl)butanoate 14992-62-2 O-acetylcarnitine 1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)- (9CI) 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt Acetyllcarnitine bmse000142 SCHEMBL69781 DTXSID2048117 CHEBI:73024 AC1L1894 LMFA07070060 LS-17075 LS-173362 3-(acetyloxy)-4-(trimethylammonio)butanoate 1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)-

Depositor-Supplied Synonyms

Chemical names and identifiers provided by individual data contributors and associated to PubChem Substance records. Synonyms of Substances corresponding to a PubChem Compound record are combined. [Read this blog on the difference between Compound and Substance records in PubChem.] Some contributed names may be considered erroneous and suppressed.

Chemical and Physical Properties

Chemical and physical properties such as melting point, molecular weight, etc.

Computed Properties

Property Name Property Value
Molecular Weight 203.238 g/mol
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 5
Complexity 214
CACTVS Substructure Key Fingerprint AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACBThgAYCCAMABAAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHAAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
Topological Polar Surface Area 66.4 A^2
Monoisotopic Mass 203.116 g/mol
Exact Mass 203.116 g/mol
XLogP3-AA 0.4
Compound Is Canonicalized true
Formal Charge 0
Heavy Atom Count 14
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Isotope Atom Count 0
Covalently-Bonded Unit Count 1
  • Experimental Properties

    Properties determined experimentally (See also Safety and Hazard Properties section for more information if available)
    1. Solubility

      The solubility of a substance is the amount of that substance that will dissolve in a given amount of solvent. The default solvent is water, if not indicated.

      In water , 1X10+6 mg/L at 25 deg C (est)

      US EPA; Estimation Program Interface (EPI) Suite. Ver.3.20. February, 2007. Available from, as of Jan 3, 2008:
    2. LogP

      Octanol/Water Partition Coefficient, used as a measure of molecular lipophilicity

      log Kow = -4.62 (est)

      US EPA; Estimation Program Interface (EPI) Suite. Ver.3.20. February, 2007. Available from, as of Jan 3, 2008:
  • Spectral Properties

    Property data related to spectroscopy
    1. 1D NMR Spectra

      1D NMR Spectra data or Linking.
      1D NMR Spectra: 1 of 2 (13C NMR Spectra)
      1D NMR Spectra: 2 of 2 (1H NMR Spectra)
      Copyright Copyright © 2006-2018 Bio-Rad Laboratories, Inc. Portions provided by BioMagResBank(BMRB) and the Board of Regents of the University of Wisconsin System. All Rights Reserved.
    2. Mass Spectrometry

      Mass spectrometry (MS or mass spec) is a technique to determine molecular structure through ionization and fragmentation of the parent compound into smaller components.
      General MS
      General mass spectrometry from BioRad SpectraBase, MoNA, etc.

      General MS: 1 of 4 (MS)MoNA IDCCMSLIB00000578010MS CategoryExperimentalMS TypeChromatography identified as LC-MSMS LevelMS2Precursor TypeM+Hprecursor m/z204.12InstrumentQ-Exactive PlusIonization ModepositiveSplashsplash10-0pb9-3930000000-1af0468e51346890699fSubmitterGNPS Collaboration, University of California, San Diego

      General MS: 2 of 4 (MS)
      MoNA ID HMDB0000201_ms_ms_324
      MS Category Experimental
      MS Type Chromatography identified as LC-MS
      Instrument Type Quattro_QQQ
      Ionization Mode N/A
      Splash splash10-001i-9000000000-b7dbd311ea9af892ad91
      Submitter David Wishart, University of Alberta
      General MS: 3 of 4 (MS)
      MoNA ID HMDB0000201_ms_ms_322
      MS Category Experimental
      MS Type Chromatography identified as LC-MS
      Instrument Type Quattro_QQQ
      Ionization Mode N/A
      Splash splash10-000i-9200000000-e3a84538f1dadc72bc00
      Submitter David Wishart, University of Alberta
      General MS: 4 of 4 (MS)
      MoNA ID HMDB0000201_ms_ms_323
      MS Category Experimental
      MS Type Chromatography identified as LC-MS
      Instrument Type Quattro_QQQ
      Ionization Mode N/A
      Splash splash10-000i-9000000000-5d5d6858632925cf1c81
      Thumbnail
      Submitter David Wishart, University of Alberta

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