Calcium Fructoborate

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Also known as: 7ew2ez38ls, Calcium fructoborate [who-dd], Q25104426, Borate(1-), bis(.beta.-d-fructofuranosato(2-)-.kappa.o2,.kappa.o3)-, calcium (2:1), (t-4)-, Calcium;(1s,1's,5r,5'r,7r,7'r,8s,8's)-5,5',7,7'-tetrakis(hydroxymethyl)-3,3'-spirobi[2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane]-8,8'-diol

Molecular Formula

C₂₄H₄₀B₂CaO₂₄

Molecular Weight

774.3 g/mol

InChI Key

HRSMKOBEJUELDV-XBNRZDKMSA-N

FDA UNII

7EW2EZ38LS

1 2D Structure

Calcium Fructoborate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(1S,1'S,5R,5'R,7R,7'R,8S,8'S)-5,5',7,7'-tetrakis(hydroxymethyl)-3,3'-spirobi[2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane]-8,8'-diol

2.1.2 InChI

InChI=1S/2C12H20BO12.Ca/c2*14-1-5-7(18)9-11(3-16,20-5)24-13(22-9)23-10-8(19)6(2-15)21-12(10,4-17)25-13;/h2*5-10,14-19H,1-4H2;/q2*-1;+2/t2*5-,6-,7-,8-,9+,10+,11+,12+,13?;/m11./s1

2.1.3 InChI Key

HRSMKOBEJUELDV-XBNRZDKMSA-N

2.1.4 Canonical SMILES

[B-]12(OC3C(C(OC3(O1)CO)CO)O)OC4C(C(OC4(O2)CO)CO)O.[B-]12(OC3C(C(OC3(O1)CO)CO)O)OC4C(C(OC4(O2)CO)CO)O.[Ca+2]

2.1.5 Isomeric SMILES

[B-]12(O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O)O[C@H]4[C@@H]([C@H](O[C@]4(O2)CO)CO)O.[B-]12(O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O)O[C@H]4[C@@H]([C@H](O[C@]4(O2)CO)CO)O.[Ca+2]

2.2 Other Identifiers

2.2.1 UNII

7EW2EZ38LS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Fruitex-b

2.3.2 Depositor-Supplied Synonyms

1. 7ew2ez38ls

2. Calcium Fructoborate [who-dd]

3. Q25104426

4. Borate(1-), Bis(.beta.-d-fructofuranosato(2-)-.kappa.o2,.kappa.o3)-, Calcium (2:1), (t-4)-

5. Calcium;(1s,1's,5r,5'r,7r,7'r,8s,8's)-5,5',7,7'-tetrakis(hydroxymethyl)-3,3'-spirobi[2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane]-8,8'-diol

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₀B₂CaO₂₄
Molecular Weight	774.3 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	26
Rotatable Bond Count	8
Exact Mass	774.1721533 g/mol
Monoisotopic Mass	774.1721533 g/mol
Topological Polar Surface Area	354 Å²
Heavy Atom Count	51
Formal Charge	0
Complexity	490
Isotope Atom Count	0
Defined Atom Stereocenter Count	16
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3