X8P2SY4Y7V

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Also known as: Borogluconate, 87-46-7, X8p2sy4y7v, (2r,3r)-2,3-dihydroxy-3-((4s,5r)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborolan-4-yl)propanoic acid, Unii-x8p2sy4y7v, Starbld0036467

Molecular Formula

C₆H₁₁BO₈

Molecular Weight

221.96 g/mol

InChI Key

KJEUMRLAKARHEP-TXICZTDVSA-N

FDA UNII

X8P2SY4Y7V

1 2D Structure

X8P2SY4Y7V

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2,3-dihydroxy-3-[(4S,5R)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborolan-4-yl]propanoic acid

2.1.2 InChI

InChI=1S/C6H11BO8/c8-1-2-5(15-7(13)14-2)3(9)4(10)6(11)12/h2-5,8-10,13H,1H2,(H,11,12)/t2-,3-,4-,5-/m1/s1

2.1.3 InChI Key

KJEUMRLAKARHEP-TXICZTDVSA-N

2.1.4 Canonical SMILES

B1(OC(C(O1)C(C(C(=O)O)O)O)CO)O

2.1.5 Isomeric SMILES

B1(O[C@@H]([C@@H](O1)[C@@H]([C@H](C(=O)O)O)O)CO)O

2.2 Other Identifiers

2.2.1 UNII

X8P2SY4Y7V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Borogluconate

2. Borogluconate, Calcium Salt

3. Calcium Borogluconate

2.3.2 Depositor-Supplied Synonyms

1. Borogluconate

2. 87-46-7

3. X8p2sy4y7v

4. (2r,3r)-2,3-dihydroxy-3-((4s,5r)-2-hydroxy-5-(hydroxymethyl)-1,3,2-dioxaborolan-4-yl)propanoic Acid

5. Unii-x8p2sy4y7v

6. Starbld0036467

7. Boricum Gluconicum

8. Borogluconate [who-dd]

9. D-gluconic Acid, Cyclic 4,5-ester With Boric Acid (h3bo3)

10. Dtxsid001018983

11. 4-o,5-o-(hydroxyboranediyl)-d-gluconic Acid

12. Q27293687

2.4 Create Date

2014-04-09

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁BO₈
Molecular Weight	221.96 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	222.0546975 g/mol
Monoisotopic Mass	222.0546975 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	235
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	1