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Xyl(b1-2)[Xyl(b1-3)]Glc

PubChem CID
91855963
Structure
Xyl(b1-2)[Xyl(b1-3)]Glc_small.png
Xyl(b1-2)[Xyl(b1-3)]Glc_3D_Structure.png
Molecular Formula
Synonyms
  • CHEBI:150920
  • Xyl(b1-2)[Xyl(b1-3)]Glc
  • beta-D-xylo-pentopyranosyl-(1->2)-[beta-D-xylo-pentopyranosyl-(1->3)]-D-gluco-hexopyranose
  • WURCS=2.0/2,3,2/[a2122h-1x_1-5][a212h-1b_1-5]/1-2-2/a2-b1_a3-c1
  • (2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-2,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
Molecular Weight
444.38 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-09-10
  • Modify:
    2025-01-25
Description
(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-2,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol is an oligosaccharide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Xyl(b1-2)[Xyl(b1-3)]Glc.png

1.2 3D Conformer

2 Biologic Description

1 of 3
SVG Image
SVG Image
WURCS
WURCS=2.0/2,3,2/[u2122h][a212h-1b_1-5]/1-2-2/a2-b1_a3-c1
IUPAC Condensed
Xyl(b1-2)[Xyl(b1-3)]Glc
2 of 3
SVG Image
SVG Image
IUPAC Condensed
Xyl(b1-2)[Xyl(b1-3)]Glc
LINUCS
[][D-Glcp]{[(2+1)][b-D-Xylp]{}[(3+1)][b-D-Xylp]{}}
IUPAC
beta-D-xylo-pentopyranosyl-(1->2)-[beta-D-xylo-pentopyranosyl-(1->3)]-D-gluco-hexopyranose
3 of 3
Permethylated Mass
Monosaccharide Composition
Hex1 Xxx2

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C16H28O14/c17-1-6-9(22)12(29-15-10(23)7(20)4(18)2-26-15)13(14(25)28-6)30-16-11(24)8(21)5(19)3-27-16/h4-25H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12+,13-,14?,15+,16+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

DGJYPAFKEALWOO-YZOIUQFBSA-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](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C16H28O14
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Other Identifiers

3.3.1 ChEBI ID

3.3.2 GlyTouCan Accession

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.38 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-5.6
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
14
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
444.14790556 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
444.14790556 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
228 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
552
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 ChEBI Ontology

6.2 Glycan Naming and Subsumption Ontology (GNOme)

6.3 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS