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Trans Crocetinate Sodium

Trans Crocetinate Sodium

Synopsis, Chemistry

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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

Trans Crocetinate Sodium

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 Formula	C₂₀H₂₂Na₂O₄
Molecular Weight	372.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	372.13134774 g/mol
Monoisotopic Mass	372.13134774 g/mol
Topological Polar Surface Area	80.3 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	597
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	7
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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.)