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    Trans Sodium Crocetinate

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    2D Structure
    Also known as: 591230-99-8, Transcrocetinate sodium, Disodium trans-crocetinate, Transcrocetinate disodium, Trans-sodium crocetinate, Trans-crocetin sodium
    Molecular Formula
    C20H22Na2O4
    Molecular Weight
    372.4  g/mol
    InChI Key
    RMDMBHQVNHQDDD-VFWKRBOSSA-L
    FDA UNII
    YP57637WMX
    Trans Sodium Crocetinate is the sodium salt of the trans-isomer of the carotenoid crocetin with potential antihypoxic and radiosensitizing activities. Trans sodium crocetinate (TSC) increases the diffusion rate of oxygen in aqueous solutions such as from plasma to body tissue. The agent has been shown to increase available oxygen during hypoxic and ischemic conditions that may occur in hemorrhage, vascular and neurological disorders, and in the tumor microenvionment.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    disodium;(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
    2.1.2 InChI
    InChI=1S/C20H24O4.2Na/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24;;/h5-14H,1-4H3,(H,21,22)(H,23,24);;/q;2*+1/p-2/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+;;
    2.1.3 InChI Key
    RMDMBHQVNHQDDD-VFWKRBOSSA-L
    2.1.4 Canonical SMILES
    CC(=CC=CC=C(C)C=CC=C(C)C(=O)[O-])C=CC=C(C)C(=O)[O-].[Na+].[Na+]
    2.1.5 Isomeric SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\C.[Na+].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    YP57637WMX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (2e,4e,6e,8e,10e,12e,14e)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic Acid

    2. Crocetin

    3. Crocetin Sodium Salt

    4. Trans-sodium Crocetinate

    5. Transcrocetinate Sodium

    6. Tsc

    7. Tsc Cpd

    2.3.2 Depositor-Supplied Synonyms

    1. 591230-99-8

    2. Transcrocetinate Sodium

    3. Disodium Trans-crocetinate

    4. Transcrocetinate Disodium

    5. Trans-sodium Crocetinate

    6. Trans-crocetin Sodium

    7. Transcrocetinate Sodium [usan]

    8. Yp57637wmx

    9. 591230-99-8 (sodium 1

    10. Disodium (all-e)-2,6,11,15-tetramethylhexadecahepta-2,4,6,8,10,12,14-enedioate

    11. 64603-92-5

    12. 2,4,6,8,10,12,14-hexadecaheptaenedioic Acid, 2,6,11,15-tetramethyl-, Sodium Salt (1:2), (2e,4e,6e,8e,10e,12e,14e)-

    13. Sodium (2e,4e,6e,8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

    14. Unii-yp57637wmx

    15. Crocetin Sodium

    16. Chembl3137335

    17. Akos037515031

    18. Transcrocetinate Sodium [who-dd]

    19. E80767

    20. Q27294636

    21. Transcrocetinate Disodium (disodium Trans-crocetinate)

    22. Disodium;(2e,4e,6e,8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 372.4 g/mol
    Molecular Formula C20H22Na2O4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass372.13134774 g/mol
    Monoisotopic Mass372.13134774 g/mol
    Topological Polar Surface Area80.3 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity597
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count7
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anticarcinogenic Agents

    Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

    Antioxidants

    Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)