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D-Calcium pantothenate

CAT: 0926-FC31364-01Size: 1 KgDry Ice: NoHazardous: No
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CAT#:0926-FC31364-01Size:1 Kg
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CAS Number
137-08-6
Synonyms
D-Pantothenic acid hemicalcium salt; Vitamin B5; (R) - (+) -N- (2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl) -b-alanine hemicalcium salt
MDL Number
MFCD00002766
Smiles
CC (C) (CO) [C@H] (C (=O) NCCC (=O) [O-]) O.CC (C) (CO) [C@H] (C (=O) NCCC (=O) [O-]) O.[Ca+2]
Molecular Formula
C18H32CaN2O10
Molecular Weight
476.53 g/mol
Controlled
No

Chemical Information

Calcium Pantothenate

Calcium pantothenate is a polymer.

CAS Number137-08-6
PubChem CID443753
IUPAC Namecalcium bis(3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate)
Molecular FormulaC18H32CaN2O10
Molecular Weight476.5
Topological Polar Surface Area219
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity233
SMILES
CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Ca+2]
InChI
InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1
InChIKey
FAPWYRCQGJNNSJ-UBKPKTQASA-L
Chemical Structure
2D Structure
2D structure of Calcium Pantothenate
CAS: 137-08-6
CID: 443753
Formula: C18H32CaN2O10
MW: 476.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass476.1682861
Monoisotopic Mass476.1682861
Topological Polar Surface Area219 Ų
Heavy Atom Count31
Formal Charge0
Complexity233
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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