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Glycosciences.DB structure entry #212: Lacto-N-fucopentaose III / LNFP III

Format: CarbBank LINUCS GlycoCT_condensed GlycoCT_xml


 b-D-Galp-(1-4)+
               |
          b-D-GlcpNAc-(1-3)-b-D-Galp-(1-4)-D-Glc
               |
 a-L-Fucp-(1-3)+


RES
1b:x-dglc-HEX-x:x
2b:b-dgal-HEX-1:5
3b:b-dglc-HEX-1:5
4s:n-acetyl
5b:a-lgal-HEX-1:5|6:d
6b:b-dgal-HEX-1:5
LIN
1:1o(4+1)2d
2:2o(3+1)3d
3:3d(2+1)4n
4:3o(3+1)5d
5:3o(4+1)6d


<?xml version="1.0" encoding="UTF-8"?>
 <sugar version="1.0">
 <residues>
 <basetype id="1" anomer="x" superclass="hex" ringStart="-1" ringEnd="-1" name="x-dglc-HEX-x:x">
 <stemtype id="1" type="dglc" />
 </basetype>
 <basetype id="2" anomer="b" superclass="hex" ringStart="1" ringEnd="5" name="b-dgal-HEX-1:5">
 <stemtype id="1" type="dgal" />
 </basetype>
 <basetype id="3" anomer="b" superclass="hex" ringStart="1" ringEnd="5" name="b-dglc-HEX-1:5">
 <stemtype id="1" type="dglc" />
 </basetype>
 <substituent id="4" name="n-acetyl" />
 <basetype id="5" anomer="a" superclass="hex" ringStart="1" ringEnd="5" name="a-lgal-HEX-1:5|6:d">
 <stemtype id="1" type="lgal" />
 <modification type="d" pos_one="6" />
 </basetype>
 <basetype id="6" anomer="b" superclass="hex" ringStart="1" ringEnd="5" name="b-dgal-HEX-1:5">
 <stemtype id="1" type="dgal" />
 </basetype>
 </residues>
 <linkages>
 <connection id="1" parent="1" child="2">
 <linkage id="1" parentType="o" childType="d">
 <parent pos="4" />
 <child pos="1" />
 </linkage>
 </connection>
 <connection id="2" parent="2" child="3">
 <linkage id="2" parentType="o" childType="d">
 <parent pos="3" />
 <child pos="1" />
 </linkage>
 </connection>
 <connection id="3" parent="3" child="4">
 <linkage id="3" parentType="d" childType="n">
 <parent pos="2" />
 <child pos="1" />
 </linkage>
 </connection>
 <connection id="4" parent="3" child="5">
 <linkage id="4" parentType="o" childType="d">
 <parent pos="3" />
 <child pos="1" />
 </linkage>
 </connection>
 <connection id="5" parent="3" child="6">
 <linkage id="5" parentType="o" childType="d">
 <parent pos="4" />
 <child pos="1" />
 </linkage>
 </connection>
 </linkages>
 </sugar>

download coordinates

Corresponding entries: 1

1 - 1 of 1 entries with matching glycan part

Structure entry #3205:

b-D-Galp-(1-4)+ | b-D-GlcpNAc-(1-3)-b-D-Galp-(1-4)-D-Glc-(1-O)-P-(O-1)-Ethanolamine | a-L-Fucp-(1-3)+

Taxons

Lewis X (Show) (Search Database)

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Trivial names

Lacto-N-fucopentaose III
LNFP III

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General Structure Data

Chemical Formula:	C₃₂H₅₅N₁O₂₅	#C	#H	#O	#N
Molec. Weight:	853	32	55	25	1
# Atoms:	113
# Residues:	5
# Heavy Atoms:	58

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Composition

Superclasses:

Hex
Hex	3
dHex	1
HexNAc	1

Residues:

Residue	Count
A-L-FUCP	1
B-D-GALP	2
B-D-GLCPNAC	1
D-GLC	1

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NMR Proton Chemical Shift Info

MHz	500
Temperature	300
Solvent	D2O
Residue	Linkage	Proton	PPM	JFrom	JTo	Hz	Note
D-Glc		H1A	5.219			0
D-Glc		H1B	4.661			0
D-Glc		H2A	3.584			0
D-Glc		H2B	3.286			0
D-Glc		H3A	3.826			0
D-Glc		H3B	3.632			0
D-Glc		H4A	3.650			0
D-Glc		H4B	3.651			0
D-Glc		H5A	3.935			0
D-Glc		H5B	3.600			0
D-Glc		H6A	3.861			0
b-D-Galp	4	H1	4.434			0
b-D-Galp	4	H2	3.584			0
b-D-Galp	4	H3	3.719			0
b-D-Galp	4	H4	4.155			0
b-D-Galp	4	H5	3.716			0
b-D-Galp	4	H6	3.769			0
b-D-GlcpNAc	3,4	H1	4.719			0
b-D-GlcpNAc	3,4	H2	3.958			0
b-D-GlcpNAc	3,4	H3	3.876			0
b-D-GlcpNAc	3,4	H4	3.627			0
b-D-GlcpNAc	3,4	H5	3.548			0
b-D-GlcpNAc	3,4	H6	3.918			0
b-D-GlcpNAc	3,4	NAC	2.026			0
b-D-Galp	4,3,4	H1	4.463			0
b-D-Galp	4,3,4	H2	3.493			0
b-D-Galp	4,3,4	H3	3.956			0
b-D-Galp	4,3,4	H4	3.893			0
b-D-Galp	4,3,4	H6	3.730			0
a-L-Fucp	3,3,4	H1	5.128			0
a-L-Fucp	3,3,4	H2	3.691			0
a-L-Fucp	3,3,4	H3	3.895			0
a-L-Fucp	3,3,4	H4	3.793			0
a-L-Fucp	3,3,4	H5	4.832			0
a-L-Fucp	3,3,4	CH3	1.173			0

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NMR Carbon Chemical Shift Info

MHz	50
Temperature	300
Solvent	D2O
Note	a) May have to be interchanged with signal at 76.15 ppm from structure 2.
Residue	Linkage	Carbon	PPM	JFrom	JTo	Hz	Note
D-Glc		C1A	92.61			0
D-Glc		C1B	96.54			0
D-Glc		C2A	71.95			0
D-Glc		C2B	74.61			0
D-Glc		C3A	72.20			0
D-Glc		C3B	75.16			0
D-Glc		C4A	79.24			0
D-Glc		C4B	79.13			0
D-Glc		C5A	70.92			0
D-Glc		C5B	75.68			0
D-Glc		C6A	60.79			0
D-Glc		C6B	60.92			0
b-D-Galp	4	C1	103.72			0
b-D-Galp	4	C2	70.78			0
b-D-Galp	4	C3	82.85			0
b-D-Galp	4	C4	69.15			0
b-D-Galp	4	C5	75.59			0	a
b-D-Galp	4	C6	61.77			0
b-D-GlcpNAc	3,4	C1	103.29			0
b-D-GlcpNAc	3,4	C2	56.77			0
b-D-GlcpNAc	3,4	C3	76.94			0
b-D-GlcpNAc	3,4	C4	73.15			0
b-D-GlcpNAc	3,4	C5	75.68			0
b-D-GlcpNAc	3,4	C6	60.45			0
b-D-GlcpNAc	3,4	CO	175.42			0
b-D-GlcpNAc	3,4	NAC	23.10			0
b-D-Galp	4,3,4	C1	102.57			0
b-D-Galp	4,3,4	C2	71.86			0
b-D-Galp	4,3,4	C3	73.89			0
b-D-Galp	4,3,4	C4	69.15			0
b-D-Galp	4,3,4	C5	75.68			0
b-D-Galp	4,3,4	C6	62.28			0
a-L-Fucp	3,3,4	C1	99.38			0
a-L-Fucp	3,3,4	C2	68.53			0
a-L-Fucp	3,3,4	C3	70.02			0
a-L-Fucp	3,3,4	C4	72.75			0
a-L-Fucp	3,3,4	C5	67.48			0
a-L-Fucp	3,3,4	C6	16.16			0