Calcium α-D-isosaccharinate

CAT: 0926-MC184081-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-MC184081-01Size:25 mg

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CAS Number

16835-77-1

Synonyms

3-Deoxy-2-C- (hydroxymethyl) -D-erythro-pentonic acid calcium

Smiles

[C@@] (C[C@@H] (CO) O) (C (O) =O) (CO) O.[Ca]

Molecular Formula

C12H24O12•Ca

Molecular Weight

400.39 g/mol

Controlled

Chemical Information

Bis(2-hydroxymethyl-3-deoxy-D-erythro-pentonic acid) calcium salt

CAS Number	16835-77-1
PubChem CID	102067350
IUPAC Name	calcium bis((2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoate)
Molecular Formula	C12H22CaO12
Molecular Weight	398.37
Topological Polar Surface Area	242
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	153

SMILES

C([C@@H](CO)O)[C@](CO)(C(=O)[O-])O.C([C@@H](CO)O)[C@](CO)(C(=O)[O-])O.[Ca+2]

InChI

InChI=1S/2C6H12O6.Ca/c2*7-2-4(9)1-6(12,3-8)5(10)11;/h2*4,7-9,12H,1-3H2,(H,10,11);/q;;+2/p-2/t2*4-,6-;/m00./s1

InChIKey

JDNCPQAABKGYIO-FRCKEXEZSA-L

Chemical Structure

2D Structure

CAS: 16835-77-1

CID: 102067350

Formula: C12H22CaO12

MW: 398.37

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	398.37
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	398.0737170
Monoisotopic Mass	398.0737170
Topological Polar Surface Area	242 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	153
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Catalog	Name
JDA32495-01	Calcium ^A-D-isosacCHArinate
MC08300-01	Calcium-D-arabonate
FC31364-01	D-Calcium pantothenate
FC57272-01	Calcium-D-galactonate hydrate
FT184169-01	D-Threonic acid calcium
MC04536-01	Calcium D-saccharate tetrahydrate
FG29288-01	D-Glyceric acid calcium dihydrate
MG07602-01	D-Gluconic acid calcium salt
MG29979-01	A-D-Glucoheptonic acid calcium salt hydrate
MG29978-01	D-Gluconic acid calcium salt monohydrate

Catalog	Name
MBS6115740-01	Calcium-D-arabinoate (D-Arabinonic Acid, Calcium Salt)
B5995-100000	Calcium D-Panthotenate
51659757	Calcium D-gluconate
ALX-460-003-G010	Calcium D- (+) -pantothenate
TXB-00549-01	Calcium-D-arabinoate
TSW-00923-01	Calcium D-saccharate
TRC-C145000-250G	Calcium D-Arabinonate