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5-Hydroxyindolepyruvate

CAT: 0013-GTR19279527-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279527-02Size:10 mg
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Description
5-Hydroxyindolepyruvate is a nucleoside metabolite.
CAS Number
13094-31-0
Smiles
O=C (O) C (=O) CC1=CNC=2C=CC (O) =CC21
Molecular Formula
C11H9NO4
Molecular Weight
219.2
Notes
For research use only.

Chemical Information

5-Hydroxyindolepyruvate

3-(5-hydroxyindol-3-yl)pyruvic acid is a hydroxyindole that is indole substituted by a 2-carboxy-2-oxoethyl group at position 2 and a hydroxy group at position 5. It has a role as a rat metabolite. It is an indol-3-yl carboxylic acid, a 2-oxo monocarboxylic acid and a member of hydroxyindoles. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-(5-hydroxyindol-3-yl)pyruvate.

CAS Number13094-31-0
PubChem CID440742
IUPAC Name3-(5-hydroxy-1H-indol-3-yl)-2-oxopropanoic acid
Molecular FormulaC11H9NO4
Molecular Weight219.19
XLogP0.2
Topological Polar Surface Area90.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity304
SMILES
C1=CC2=C(C=C1O)C(=CN2)CC(=O)C(=O)O
InChI
InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)
InChIKey
HKNXPMPZYQXTDD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Hydroxyindolepyruvate
CAS: 13094-31-0
CID: 440742
Formula: C11H9NO4
MW: 219.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.19
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass219.05315777
Monoisotopic Mass219.05315777
Topological Polar Surface Area90.4 Ų
Heavy Atom Count16
Formal Charge0
Complexity304
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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