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    Technical details about Hydroxyvalerenic Acid, learn more about the structure, uses, toxicity, action, side effects and more

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    Hydroxyvalerenic Acid

    REF. STANDARDS & IMPURITIES

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 1619-16-5, (e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid, 043w90dl5f, Hydroxyvalerenic acid (constituent of valerian) [dsc], Unii-043w90dl5f, Hydroxyvalerensaure
    Molecular Formula
    C15H22O3
    Molecular Weight
    250.33  g/mol
    InChI Key
    XJNQXTISSHEQKD-UNXUOHHUSA-N
    FDA UNII
    043W90DL5F
    (2E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid is a natural product found in Valeriana officinalis with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
    2.1.2 InChI
    InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1
    2.1.3 InChI Key
    XJNQXTISSHEQKD-UNXUOHHUSA-N
    2.1.4 Canonical SMILES
    CC1CCC(C2=C(CC(C12)O)C)C=C(C)C(=O)O
    2.1.5 Isomeric SMILES
    C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    043W90DL5F
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1619-16-5

    2. (e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic Acid

    3. 043w90dl5f

    4. Hydroxyvalerenic Acid (constituent Of Valerian) [dsc]

    5. Unii-043w90dl5f

    6. Hydroxyvalerensaure

    7. Hydroxyvalerens?ure

    8. Dsstox_cid_13564

    9. Dsstox_rid_79085

    10. Dsstox_gsid_33564

    11. Schembl4543164

    12. Chembl1565922

    13. Dtxsid8033564

    14. Hy-n7262

    15. Tox21_200020

    16. Mfcd00189426

    17. Zinc17263716

    18. Ncgc00091907-01

    19. Ncgc00091907-02

    20. Ncgc00091907-03

    21. Ncgc00257574-01

    22. (2e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic Acid

    23. Cas-1619-16-5

    24. Cs-0110986

    25. 2-propenoic Acid, 3-[(1r,4s,7r,7ar)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1h-inden-4-yl]-2-methyl-, (2e)-

    26. Ncgc00091907-03_c15h22o3_(2e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic Acid

    2.4 Create Date
    2006-05-04
    3 Chemical and Physical Properties
    Molecular Weight 250.33 g/mol
    Molecular Formula C15H22O3
    XLogP32.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass250.15689456 g/mol
    Monoisotopic Mass250.15689456 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity420
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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