Fructose-histidine - CAS 25020-13-7

Catalog:	BB064523
Product Name:	Fructose-histidine
CAS:	25020-13-7
Synonyms:	(S)-1-[[1-Carboxy-2-(1H-imidazol-4-yl)ethyl]amino]-1-deoxy-D-fructose

Technical Data

IUPAC Name:	(2S)-3-(1H-imidazol-5-yl)-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]propanoic acid
Description:	Fructose-histidine is an amadori compound formed in food.
Molecular Weight:	317.3
Molecular Formula:	C12H19N3O7
Canonical SMILES:	C1=C(NC=N1)CC(C(=O)O)NCC(=O)C(C(C(CO)O)O)O
InChI:	InChI=1S/C12H19N3O7/c16-4-9(18)11(20)10(19)8(17)3-14-7(12(21)22)1-6-2-13-5-15-6/h2,5,7,9-11,14,16,18-20H,1,3-4H2,(H,13,15)(H,21,22)/t7-,9+,10+,11+/m0/s1
InChI Key:	GSVIFAPVCHKNHF-AYHFEMFVSA-N
Melting Point:	>73°C (dec.)
Solubility:	DMSO (Slightly), Water (Slightly)
Appearance:	Pale Yellow to Light Yellow Solid
Storage:	-20°C, Hygroscopic
References:	Wang, J., et al. J. Mass Spec., 43, 262 (2008); Hashiba, H. J. Agri. Food Chem., 24, 70 (1976).

Complexity:	382
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	317.12229995
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	9
Hydrogen Bond Donor Count:	7
Isotope Atom Count:	0
Monoisotopic Mass:	317.12229995
Rotatable Bond Count:	10
Topological Polar Surface Area:	176Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-5.5