Octadecanedioic Acid Mono-L-carnitine Ester Chloride - CAS 123233-50-1

Catalog:	BB058629
Product Name:	Octadecanedioic Acid Mono-L-carnitine Ester Chloride
CAS:	123233-50-1
Synonyms:	(R)-3-Carboxy-2-[(17-carboxy-1-oxoheptadecyl)oxy]-N,N,N-trimethyl-1-propanaminium Chloride; (2R)-3-Carboxy-2-[(17-carboxy-1-oxoheptadecyl)oxy]-N,N,N-trimethyl-1-propanaminium Chloride; (R)-3-((17-Carboxyheptadecanoyl)oxy)-4-(trimethylammonio)butanoate Chloride

Technical Data

IUPAC Name:	(3R)-3-(17-carboxyheptadecanoyloxy)-4-(trimethylazaniumyl)butanoate
Description:	Octadecanedioic Acid Mono-L-carnitine Ester Chloride is one of the acycarnitines used determine baseline metabolomic profiles to predict cardiovascular events in patients at risk for coronary artery disease.
Molecular Weight:	494.1
Molecular Formula:	C25H48ClNO6
Canonical SMILES:	C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChI:	InChI=1S/C25H47NO6/c1-26(2,3)21-22(20-24(29)30)32-25(31)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23(27)28/h22H,4-21H2,1-3H3,(H-,27,28,29,30)/t22-/m1/s1
InChI Key:	ULCCGBCYWCYNIC-JOCHJYFZSA-N
Melting Point:	144-145°C
Solubility:	Acetonitrile (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C, Hygroscopic
References:	Shah, S.H., et. al. Am. Heart J., 163, 844 (2012).

Complexity:	510
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	457.34033822
Formal Charge:	0
Heavy Atom Count:	32
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	457.34033822
Rotatable Bond Count:	22
Topological Polar Surface Area:	104Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	7