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MCTR3

CAT: 0013-GTR19211918-01Size: 10 µgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211918-01Size:10 µg
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Description
MCTR3
CAS Number
1784701-63-8
Field of Research
Metabolism Research
Smiles
[C@H] (SC[C@@H] (C (O) =O) N) ([C@H] (C/C=C\C/C=C\CC) O) /C=C/C=C/C=C\C/C=C\CCC (O) =O
Molecular Formula
C25H37NO5S
Molecular Weight
463.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid

(13R)-S-cysteinyl-(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 cysteinyl 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 S-substituted L-cysteine. It is a conjugate acid of a (13R)-S-cysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).

CAS Number1784701-63-8
PubChem CID122368873
IUPAC Name(4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-[(2R)-2-amino-2-carboxyethyl]sulfanyl-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
Molecular FormulaC25H37NO5S
Molecular Weight463.6
XLogP1.9
Topological Polar Surface Area146
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Heavy Atom Count32
Formal Charge0
Complexity694
SMILES
CC/C=C\C/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1
InChIKey
GIIVKOKEBBFSDI-AIYHDIOKSA-N
Chemical Structure
2D Structure
2D structure of (4Z,7Z,9E,11E,13R,14S,16Z,19Z)-13-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-14-hydroxydocosa-4,7,9,11,16,19-hexaenoic acid
CAS: 1784701-63-8
CID: 122368873
Formula: C25H37NO5S
MW: 463.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.6
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count18
Exact Mass463.23924445
Monoisotopic Mass463.23924445
Topological Polar Surface Area146 Ų
Heavy Atom Count32
Formal Charge0
Complexity694
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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