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Also known as: Galactooligosaccharide, B8cw1b3f6r, (2r,3r,4r,5r)-4-[(2s,3r,4r,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal, Mucotriose, 4'-galacto-oligosaccharide, Unii-b8cw1b3f6r

Molecular Formula

C₁₈H₃₂O₁₆

Molecular Weight

504.4 g/mol

InChI Key

RXVWSYJTUUKTEA-DSOVBJLESA-N

FDA UNII

B8CW1B3F6R

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5R)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

2.1.2 InChI

InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1

2.1.3 InChI Key

RXVWSYJTUUKTEA-DSOVBJLESA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

B8CW1B3F6R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4'-galacto-oligosaccharide

2. 4'-gl

3. O-beta-d-galactopyranosyl-(1-4)-o-beta-d-galactopyranosyl-(1-4)-d-glucose

2.3.2 Depositor-Supplied Synonyms

1. Galactooligosaccharide

2. B8cw1b3f6r

3. (2r,3r,4r,5r)-4-[(2s,3r,4r,5r,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal

4. Mucotriose

5. 4'-galacto-oligosaccharide

6. Unii-b8cw1b3f6r

7. Schembl12362685

8. Dtxsid60276547

9. D-glucose, O-beta-d-galactopyranosyl-(1-4)-o-beta-d-galactopyranosyl-(1-4)-

10. 4-o-(4-o-beta-d-galactopyranosyl-beta-d-galactopyranosyl)-d-glucose

11. O-beta-d-galactopyranosyl-(1-4)-o-beta-d-galactopyranosyl-(1-4)-d-glucose

12. D-glucose, O-.beta.-d-galactopyranosyl-(1->4)-o-.beta.-d-galactopyranosyl-(1->4)-

13. O-.beta.-d-galactopyranosyl-(1->4)-o-.beta.-d-galactopyranosyl-(1->4)-d-glucose

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₂O₁₆
Molecular Weight	504.4 g/mol
XLogP3	-7.2
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	11
Exact Mass	504.16903493 g/mol
Monoisotopic Mass	504.16903493 g/mol
Topological Polar Surface Area	277 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	625
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1