MCTR2

Chemical Information
(13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16 Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a docosanoid, an organic sulfide, a secondary alcohol, a dicarboxylic acid and a dipeptide. It is a conjugate acid of a (13R)-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).
| CAS Number | 1784701-62-7 |
| PubChem CID | 122368872 |
| IUPAC Name | (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid |
| Molecular Formula | C27H40N2O6S |
| Molecular Weight | 520.7 |
| XLogP | 1.2 |
| Topological Polar Surface Area | 175 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 20 |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 817 |
| Property | Value |
|---|---|
| Molecular Weight | 520.7 |
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 20 |
| Exact Mass | 520.26070817 |
| Monoisotopic Mass | 520.26070817 |
| Topological Polar Surface Area | 175 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 817 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 6 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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