CAS 1109-28-0

Chemistry

Chemistry

Also known as: 639k0t34ik, (2r,3r,4r,5r)-4-(((2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-2,3,5,6-tetrahydroxyhexanal, Nsc-170180, Maltotriose (open form), Maltotriose [usp-rs], Unii-639k0t34ik

Molecular Formula

C₁₈H₃₂O₁₆

Molecular Weight

504.4 g/mol

InChI Key

RXVWSYJTUUKTEA-CGQAXDJHSA-N

FDA UNII

639K0T34IK

D-maltotriose is a natural product found in Populus tremula and Aeromonas veronii with data available.

1 2D Structure

CAS 1109-28-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,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-CGQAXDJHSA-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

639K0T34IK

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Maltotriose

2.3.2 Depositor-Supplied Synonyms

1. 639k0t34ik

2. (2r,3r,4r,5r)-4-(((2r,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-(((2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)tetrahydro-2h-pyran-2-yl)oxy)-2,3,5,6-tetrahydroxyhexanal

3. Nsc-170180

4. Maltotriose (open Form)

5. Maltotriose [usp-rs]

6. Unii-639k0t34ik

7. Dtxsid6048963

8. Schembl14796719

9. Chebi:61993

10. Einecs 214-174-2

11. Zinc64634218

12. Nsc 170180

13. Glucose Impurity C [ep Impurity]

14. Hy-113011

15. Cs-0059350

16. Alpha-d-glcp-(1->4)-alpha-d-glcp-(1->4)-d-glc

17. Q28091366

18. .alpha.-d-glucopyranosyl-(1->4)-.alpha.-d-glucopyranosyl-(1->4)-d-glucopyranose

19. D-glucose, O-alpha-d-glucopyranosyl-(1-4)-o-alpha-d-glucopyranosyl-(1-4)-

20. O-alpha-d-glucopyranosyl-(1.4)-o-alpha-d-glucopyranosyl-(1.4)-o-alpha-d-glucopyranose

21. Wurcs=2.0/2,3,2/[o2122h][a2122h-1a_1-5]/1-2-2/a4-b1_b4-c1

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

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