AG003R74

5001-51-4 | Lactobionic Acid Calcium Salt

AG003R74

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CAS Number	5001-51-4
Catalog Number	AG003R74(AGN-PC-0S5MUB)
Chemical Name	Lactobionic Acid Calcium Salt
EC Number	225-668-2
IUPAC Name	calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
InChI	InChI=1S/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;/m11./s1
InChI Key	RHEMCSSAABKPLI-SQCCMBKESA-L
MDL Number	MFCD00135895
Molecular Formula	C24H42CaO24
Molecular Weight	754.6539
SMILES	O=C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)[O-].O=C([C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[O-].[Ca+2]
UNII	258F856K63
Synonyms	calcium lactobionate anhydrous, copper lactobionate, ferric lactobionate, lactobionate, lactobionic acid, lactobionic acid, calcium salt (2:1), lactobionic acid, monosodium salt, Calcium lactobionate, UNII-258F856K63, Lactobionic acid calcium salt, 258F856K63, 5001-51-4, Calcium lactobionate monohydrate, Lactobionic acid, calcium salt (2:1), Calcium lactobionate anhydrous, EINECS 225-668-2, Hemicalcium lactobionate, Calcium bis(4-O-(beta-D-galactosyl)-D-gluconate), Calcium 4-O-beta-D-galactopyranosyl-D-gluconate (1:2), CHEMBL2106121, RHEMCSSAABKPLI-SQCCMBKESA-L, D-Gluconic acid, 4-O-beta-D-galactopyranosyl-, calcium salt (2:1), L0006, J-200199, Q-201189, C12H22O12.1/2Ca, C12-H22-O12.1/2Ca, CID11170166, D-Gluconic acid, 4-O-.beta.-D-galactopyranosyl-, calcium salt (2:1), Calcium 2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanoate,

Complexity	400
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	18
Defined Bond Stereocenter Count	0
Exact Mass	754.169g/mol
Formal Charge	0
Heavy Atom Count	49
Hydrogen Bond Acceptor Count	24
Hydrogen Bond Donor Count	16
Isotope Atom Count	0
Molecular Weight	754.654g/mol
Monoisotopic Mass	754.169g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	441A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number