Cucumopine - CAS 110342-24-0

Catalog:	BB069207
Product Name:	Cucumopine
CAS:	110342-24-0
Synonyms:	(4S,6S)-4-(2-carboxyethyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-4,6-dicarboxylic Acid; 4-Carboxy-4-(2-carboxyethyl)spinacine; (4S-trans)-4-(2-carboxyethyl)-4,5,6,7-tetrahydro-1H-Imidazo[4,5-c]pyridine-4,6-dicarboxylic Acid

Technical Data

IUPAC Name:	(4S,6S)-4-(2-carboxyethyl)-1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,6-dicarboxylic acid
Description:	Cucumopine is used in biological studies to evaluate Agrobacterium rhizogenes cucumopine strain T-DNA ORF8 and its effects on transgenic tobacco root cultures.
Molecular Weight:	283.24
Molecular Formula:	C11H13N3O6
Canonical SMILES:	C1C(NC(C2=C1NC=N2)(CCC(=O)O)C(=O)O)C(=O)O
InChI:	InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1
InChI Key:	XGCZNSAJOHDWQS-KGFZYKRKSA-N
Melting Point:	>208°C (dec.)
Solubility:	Aqueous Base (Slightly), Water (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C, Hygroscopic
References:	Bonfill, M., et al. Curr. Top. Plant Biol., 3, 223 (2002).

Complexity:	442
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	283.08043514
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	283.08043514
Rotatable Bond Count:	5
Topological Polar Surface Area:	153Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-3.6