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Tiglyl carnitine

CAT: 0804-HY-113408-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-113408-01Size:5 mg
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Description
Tiglyl carnitine is found to be associated with celiac disease and mitochondrial acetoacetyl-CoA thiolase (T2) deficiency.
CAS Number
64681-36-3
UNSPSC
12352211
Target
Endogenous Metabolite
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/Tiglyl_carnitine.html
Purity
99.92
Solubility
DMSO : 25 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
C/C=C(C)/C(O[C@H](CC([O-])=O)C[N+](C)(C)C)=O
Molecular Formula
C12H21NO4
Molecular Weight
243.30
References & Citations
[1]Fukao T, et al. The mitochondrial acetoacetyl-CoA thiolase (T2) deficiency in Japanese patients: urinary organic acid and blood acylcarnitine profiles under stable conditions have subtle abnormalities in T2-deficient patients with some residual T2 activity. J Inherit Metab Dis. 2003;26 (5) :423-31.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
Human Endogenous Metabolite

Chemical Information

Tiglylcarnitine

O-tiglyl-L-carnitine is an O-acyl-L-carnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It is a monounsaturated fatty acyl-L-carnitine, a methyl-branched fatty acyl-L-carnitine, an O-tiglylcarnitine and an O-acyl-L-carnitine.

CAS Number64681-36-3
PubChem CID91825636
IUPAC Name(3R)-3-[(E)-2-methylbut-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
Molecular FormulaC12H21NO4
Molecular Weight243.30
XLogP1.6
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity309
SMILES
C/C=C(\C)/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChI
InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1
InChIKey
WURBQCVBQNMUQT-OLKPEBQYSA-N
Chemical Structure
2D Structure
2D structure of Tiglylcarnitine
CAS: 64681-36-3
CID: 91825636
Formula: C12H21NO4
MW: 243.30
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight243.30
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass243.14705815
Monoisotopic Mass243.14705815
Topological Polar Surface Area66.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes