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Laminarihexaose

CAT: 0024-sc-286127ASize: 2 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-286127ASize:2 mg
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CAS Number
29842-30-6

Chemical Information

Laminarihexaose
CAS Number29842-30-6
PubChem CID169096
IUPAC Name(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6-tetrahydroxyhexanal
Molecular FormulaC36H62O31
Molecular Weight990.9
XLogP-11.4
Topological Polar Surface Area514
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Heavy Atom Count67
Formal Charge0
Complexity1490
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@@H]([C@H](O[C@H]([C@@H]5O)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O)CO)O)CO)O)CO)O)CO)O)O)O)O)O
InChI
InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)29(18(49)11(4-40)59-33)65-35-25(56)31(20(51)13(6-42)61-35)67-36-26(57)30(19(50)14(7-43)62-36)66-34-24(55)28(17(48)12(5-41)60-34)64-32-22(53)21(52)16(47)10(3-39)58-32/h2,8-37,39-57H,1,3-7H2/t8-,9+,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+/m1/s1
InChIKey
XQLVBYSZGVKHIZ-GDDRYJORSA-N
Chemical Structure
2D Structure
2D structure of Laminarihexaose
CAS: 29842-30-6
CID: 169096
Formula: C36H62O31
MW: 990.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight990.9
XLogP3-11.4
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Exact Mass990.32750517
Monoisotopic Mass990.32750517
Topological Polar Surface Area514 Ų
Heavy Atom Count67
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count29
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
297284-01Laminarihexaose

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