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Trifucosyllacto-N-hexaose

CAT: 0931-TSW-00143-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TSW-00143-01Size:100 mg
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CAS Number
116883-09-1
Bioactivity
Trifucosyllacto-N-hexaose is a biochemical reagent used in the field of glycobiology research. Glycobiology examines the structure, synthesis, biology, and evolution of sugars, involving carbohydrate chemistry, glycan synthesis and degradation enzymology, protein-glycan recognition, and the function of glycans in biological systems. This area is closely linked with fundamental research, biomedicine, and biotechnology.
Smiles
O[C@@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)[C@@H]1O[C@H]([C@H](O[C@H]([C@@H]2NC(C)=O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5O[C@@H]([C@@H]([C@@H]([C@H]5O)O)O)CO)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)O)CO)[C@@H]2O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O
Molecular Formula
C58H98N2O43
Molecular Weight
1511.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Trifucosyllacto-N-hexaose
CAS Number116883-09-1
PubChem CID3392565
IUPAC NameN-[2-[[4-[3-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]acetamide
Molecular FormulaC58H98N2O43
Molecular Weight1511.4
XLogP-16.3
Topological Polar Surface Area708
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count43
Rotatable Bond Count28
Heavy Atom Count103
Formal Charge0
Complexity2640
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)C)O)O)O)NC(=O)C)OC5C(C(OC(C5O)OC(C(CO)O)C(C(C=O)O)O)COC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)NC(=O)C)O)CO)O)O)O
InChI
InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)
InChIKey
YOTBLRKYLWEPOA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trifucosyllacto-N-hexaose
CAS: 116883-09-1
CID: 3392565
Formula: C58H98N2O43
MW: 1511.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1511.4
XLogP3-16.3
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count43
Rotatable Bond Count28
Exact Mass1510.5543298
Monoisotopic Mass1510.5543298
Topological Polar Surface Area708 Ų
Heavy Atom Count103
Formal Charge0
Complexity2640
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count44
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-166976Trifucosyllacto-N-hexaose
sc-216011Trifucosyllacto-N-hexaose a
297288Lacto-N-hexaose
296918-01Difucosyllacto-N-hexaose (a)
57/16-0010Monofucosyllacto-N-hexaose
296919-01Difucosyllacto-N-hexaose
OM31771Monofucosyllacto-N-hexaose II
OM05898-01Monofucosyllacto-N-hexaose III
OD06532-01Difucosyllacto-N-hexaose (b)
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