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Difucosyllacto-N-hexaose (a)

CAT: 0516-57/14-0050Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0516-57/14-0050Size:5 mg
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CAS Number
64396-27-6
Structure Composition
Gal (b1-4) [Fuc (a1-3) ]GlcNAc (b1-6) [Fuc (a1-2) Gal (b1-3) GlcNAc (b1-3) ]Gal (b1-4) Glc
Storage Conditions
0-5 °C
Short Name
Difucosyllacto-N-hexaose (a)

Chemical Information

6-deoxy-Hex(?1-3)[Hex(?1-4)]HexNAc(?1-3)Hex(?1-4)[6-deoxy-Hex(?1-3)]HexNAc(?1-3)Hex(?1-4)aldehydo-Hex
CAS Number64396-27-6
PubChem CID3643889
IUPAC NameN-[2-[2-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-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 FormulaC52H88N2O39
Molecular Weight1365.2
XLogP-14.7
Topological Polar Surface Area650
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count39
Rotatable Bond Count26
Heavy Atom Count93
Formal Charge0
Complexity2330
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC5C(OC(C(C5OC6C(C(C(C(O6)C)O)O)O)NC(=O)C)OC7C(C(OC(C7O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)CO)O)NC(=O)C)O)O)O
InChI
InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)90-42-23(53-14(3)62)46(85-21(10-60)40(42)88-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-47(24(54-15(4)63)43(41)91-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63)
InChIKey
QBJOQIQKFXHKEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-deoxy-Hex(?1-3)[Hex(?1-4)]HexNAc(?1-3)Hex(?1-4)[6-deoxy-Hex(?1-3)]HexNAc(?1-3)Hex(?1-4)aldehydo-Hex
CAS: 64396-27-6
CID: 3643889
Formula: C52H88N2O39
MW: 1365.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1365.2
XLogP3-14.7
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count39
Rotatable Bond Count26
Exact Mass1364.4964210
Monoisotopic Mass1364.4964210
Topological Polar Surface Area650 Ų
Heavy Atom Count93
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count39
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
296918-01Difucosyllacto-N-hexaose (a)
296919-01Difucosyllacto-N-hexaose
OD31778Difucosyllacto-N-hexaose (c)
OD06532-01Difucosyllacto-N-hexaose (b)
GTR19218346-01Difucosyllacto-N-neohexaose
OM58483-01Monosialyl, difucosyllacto-N-neohexaose
OD07642-01Difucosyllacto-N-neohexaose I
297288Lacto-N-hexaose
HY-166976Trifucosyllacto-N-hexaose
sc-216011Trifucosyllacto-N-hexaose a

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