Cinnamoylglycine is a human urine metabolite, a conjugate of cinnamic acid and glycine. Cinnamoylglycine is used as a urinary marker of colonization resistance following antibiotic study periods.

Physicochemical Properties

Molecular Formula	C11H11NO3
Molecular Weight	205.2099
Exact Mass	205.073
CAS #	16534-24-0
PubChem CID	709625
Appearance	Off-white to light brown solid powder
Density	1.3±0.1 g/cm3
Boiling Point	495.1±45.0 °C at 760 mmHg
Melting Point	197 °C
Flash Point	253.3±28.7 °C
Vapour Pressure	0.0±1.3 mmHg at 25°C
Index of Refraction	1.607
LogP	1.09
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	15
Complexity	255
Defined Atom Stereocenter Count	0
SMILES	C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O
InChi Key	YAADMLWHGMUGQL-VOTSOKGWSA-N
InChi Code	InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
Chemical Name	2-[[(E)-3-phenylprop-2-enoyl]amino]acetic acid
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References	[1]. Targeted Metabolomics Analysis Identifies Intestinal Microbiota-Derived Urinary Biomarkers of Colonization Resistance in Antibiotic-Treated Mice.Antimicrob Agents Chemother. 2017 Jul 25;61(8). pii: e00477-17.
Additional Infomation	N-cinnamoylglycine is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has a role as a metabolite. It is a conjugate acid of a N-cinnamoylglycinate.

Solubility Data

Solubility (In Vitro)

DMSO : ~10 mg/mL (~48.73 mM) H2O : < 0.1 mg/mL

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 1 mg/mL (4.87 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1 mg/mL (4.87 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 1 mg/mL (4.87 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 10.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.8731 mL	24.3653 mL	48.7306 mL
	5 mM	0.9746 mL	4.8731 mL	9.7461 mL
	10 mM	0.4873 mL	2.4365 mL	4.8731 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.