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Urocanic acid-13C3

CAT: 0804-HY-113008S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113008S1Size:1 mg
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Description
Urocanic acid-13C3 is the 13C labeled Urocanic acid[1]. Urocanic acid, produced in the upper layers of mammalian skin, is a major absorber of ultraviolet radiation (UVR) [2].
CAS Number
1173097-34-1
UNSPSC
12352005
Target
Endogenous Metabolite
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/urocanic-acid-13c3.html
Solubility
10 mM in DMSO
Smiles
O[13C](/[13CH]=[13CH]/C1=CN=CN1)=O
Molecular Formula
C3 13C3H6N2O2
Molecular Weight
141.10
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Gibbs NK, et al. Recent advances in urocanic acid photochemistry, photobiology and photoimmunology. Photochem Photobiol Sci. 2008 Jun;7 (6) :655-67.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Urocanic acid-13C3
CAS Number1173097-34-1
PubChem CID133698976
IUPAC Name(E)-3-(1H-imidazol-5-yl)(1,2,3-13C3)prop-2-enoic acid
Molecular FormulaC6H6N2O2
Molecular Weight141.10
XLogP0
Topological Polar Surface Area66
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity156
SMILES
C1=C(NC=N1)/[13CH]=[13CH]/[13C](=O)O
InChI
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/i1+1,2+1,6+1
InChIKey
LOIYMIARKYCTBW-QMIQAWNJSA-N
Chemical Structure
2D Structure
2D structure of Urocanic acid-13C3
CAS: 1173097-34-1
CID: 133698976
Formula: C6H6N2O2
MW: 141.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight141.10
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass141.05299194
Monoisotopic Mass141.05299194
Topological Polar Surface Area66 Ų
Heavy Atom Count10
Formal Charge0
Complexity156
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-113008BR-01Trans-Urocanic acid (Standard)
HY-N0610AS2-01Cinnamic acid-13C3
HY-N1428S3-01Citric acid-13C3
HY-N0464SQuinic acid-13C3
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