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Xyl(b1-2)[Xyl(b1-4)]GlcA

PubChem CID
91856463
Structure
Xyl(b1-2)[Xyl(b1-4)]GlcA_small.png
Xyl(b1-2)[Xyl(b1-4)]GlcA_3D_Structure.png
Molecular Formula
Molecular Weight
458.37 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-09-10
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Xyl(b1-2)[Xyl(b1-4)]GlcA.png

1.2 3D Conformer

2 Biologic Description

1 of 2
SVG Image
SVG Image
WURCS
WURCS=2.0/2,3,2/[u2122A][a212h-1b_1-5]/1-2-2/a2-b1_a4-c1
IUPAC Condensed
Xyl(b1-2)[Xyl(b1-4)]GlcA
2 of 2
SVG Image
SVG Image
IUPAC Condensed
Xyl(b1-2)[Xyl(b1-4)]GlcA
LINUCS
[][D-GlcpA]{[(2+1)][b-D-Xylp]{}[(4+1)][b-D-Xylp]{}}
IUPAC
beta-D-xylo-pentopyranosyl-(1->2)-[beta-D-xylo-pentopyranosyl-(1->4)]-D-gluco-hexopyranuronic acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3S,4S,5R)-4,6-dihydroxy-3,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C16H26O15/c17-3-1-27-15(7(21)5(3)19)30-10-9(23)11(14(26)29-12(10)13(24)25)31-16-8(22)6(20)4(18)2-28-16/h3-12,14-23,26H,1-2H2,(H,24,25)/t3-,4-,5+,6+,7-,8-,9+,10+,11-,12+,14?,15+,16+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

WMGMERUDUJVRJJ-MOMDOJMESA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C16H26O15
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 GlyTouCan Accession

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
458.37 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-5.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
458.12717012 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
458.12717012 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
245 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
620
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
12
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Classification

6.1 Glycan Naming and Subsumption Ontology (GNOme)

7 Information Sources

CONTENTS