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Also known as: 50468-56-9, Epilactose [ii], Galbeta-1-4-man, Epilactose [usp-rs], 3515bnp809, (2s,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

Molecular Formula

C₁₂H₂₂O₁₁

Molecular Weight

342.30 g/mol

InChI Key

DKXNBNKWCZZMJT-QMRWEYQWSA-N

FDA UNII

3515BNP809

1 2D Structure

Epilactose

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

2.1.2 InChI

InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5-,6-,7-,8+,9+,10-,11-,12+/m1/s1

2.1.3 InChI Key

DKXNBNKWCZZMJT-QMRWEYQWSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)O)O)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]([C@@H](CO)O)[C@@H]([C@@H](C=O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

3515BNP809

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-o-beta-d-galactopyranosyl-d-mannose

2. Galbeta-1-4-man

2.3.2 Depositor-Supplied Synonyms

1. 50468-56-9

2. Epilactose [ii]

3. Galbeta-1-4-man

4. Epilactose [usp-rs]

5. 3515bnp809

6. (2s,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

7. 4-o-beta-d-galactopyranosyl-d-mannose

8. (2s,3r,4r,5r)-2,3,5,6-tetrahydroxy-4-(((2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)hexanal

9. Epi-lactose

10. Lactulose Impurity A [ep]

11. Schembl4731603

12. Unii-3515bnp809

13. Akos015961675

14. Ac-14466

15. D-mannose, 4-o-beta-d-galactopyranosyl-

16. Lactulose Impurity A [ep Impurity]

17. 4-o-.beta.-d-galactopyranosyl-d-mannose

18. Q27256407

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂O₁₁
Molecular Weight	342.30 g/mol
XLogP3	-5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	342.11621151 g/mol
Monoisotopic Mass	342.11621151 g/mol
Topological Polar Surface Area	197 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	367
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1