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10030-53-2 | D-glycero-D-gulo-Heptonic acid, calcium salt (2:1), dihydrate (9CI)
CAS No: 10030-53-2 Catalog No: AG0001J5 MDL No:MFCD00150972
Product Description
Catalog Number:
AG0001J5
Chemical Name:
D-glycero-D-gulo-Heptonic acid, calcium salt (2:1), dihydrate (9CI)
CAS Number:
10030-53-2
Molecular Formula:
C14H30CaO18
Molecular Weight:
526.4552
MDL Number:
MFCD00150972
IUPAC Name:
calcium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate;dihydrate
InChI:
InChI=1S/2C7H14O8.Ca.2H2O/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;;;/h2*2-6,8-13H,1H2,(H,14,15);;2*1H2/q;;+2;;/p-2/t2*2-,3-,4+,5-,6-;;;/m11.../s1
InChI Key:
JBMIEBJMNFOKBC-JRLDONDGSA-L
SMILES:
OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.O.O.[Ca+2]
EC Number:
241-203-6
RTECS Number:
MA7980000
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
526.106g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
14
Isotope Atom Count:
0
Molecular Weight:
526.454g/mol
Monoisotopic Mass:
526.106g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
325A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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