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Sialyllacto-N-tetraose b

CAT: 0024-sc-286773ASize: 1 mgDry Ice: NoHazardous: No
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CAS Number
64003-54-9

Chemical Information

Sialyllacto-N-tetraose b

Sialyllacto-N-tetraose b is an oligosaccharide.

CAS Number64003-54-9
PubChem CID53477864
IUPAC Name(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Molecular FormulaC37H62N2O29
Molecular Weight998.9
XLogP-11.2
Topological Polar Surface Area510
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count29
Rotatable Bond Count22
Heavy Atom Count68
Formal Charge0
Complexity1640
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1
InChIKey
SFMRPVLZMVJKGZ-JRZQLMJNSA-N
Chemical Structure
2D Structure
2D structure of Sialyllacto-N-tetraose b
CAS: 64003-54-9
CID: 53477864
Formula: C37H62N2O29
MW: 998.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight998.9
XLogP3-11.2
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count29
Rotatable Bond Count22
Exact Mass998.34382394
Monoisotopic Mass998.34382394
Topological Polar Surface Area510 Ų
Heavy Atom Count68
Formal Charge0
Complexity1640
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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