(1,4)-beta-Xylotetraose
PubChem CID
5289594
Structure
Molecular Formula
Synonyms
- (1,4)-beta-xylotetraose
- 139307-11-2
- DTXSID301118467
- O-I(2)-D-Xylopyranosyl-(1a4)-O-I(2)-D-xylopyranosyl-(1a4)-O-I(2)-D-xylopyranosyl-(1a4)-I(2)-D-xylopyranose
Molecular Weight
546.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-11-29
- Modify:2025-01-18
Description
(1,4)-beta-Xylotetraose has been reported in Saccharum officinarum with data available.
Chemical Structure Depiction
SVG Image
IUPAC Condensed
Xyl(b1-4)Xyl(b1-4)Xyl(b1-4)b-Xyl
LINUCS
[][b-D-Xylp]{[(4+1)][b-D-Xylp]{[(4+1)][b-D-Xylp]{[(4+1)][b-D-Xylp]{}}}}
IUPAC
beta-D-xylo-pentopyranosyl-(1->4)-beta-D-xylo-pentopyranosyl-(1->4)-beta-D-xylo-pentopyranosyl-(1->4)-beta-D-xylo-pentopyranose
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C20H34O17/c21-5-1-32-18(14(27)9(5)22)36-7-3-34-20(16(29)11(7)24)37-8-4-33-19(15(28)12(8)25)35-6-2-31-17(30)13(26)10(6)23/h5-30H,1-4H2/t5-,6-,7-,8-,9+,10+,11+,12+,13-,14-,15-,16-,17-,18+,19+,20+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
KPTPSLHFVHXOBZ-SVRBUABSSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H34O17
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
546.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-7.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
546.17959961 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
546.17959961 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
267 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
731
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
16
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Protein Structures Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/O-β-D-Xylopyranosyl-(1→4)-O-β-D-xylopyranosyl-(1→4)-O-β-D-xylopyranosyl-(1→4)-β-D-xylopyranosehttps://commonchemistry.cas.org/detail?cas_rn=139307-11-2
- EPA DSSToxO-β-D-Xylopyranosyl-(1→4)-O-β-D-xylopyranosyl-(1→4)-O-β-D-xylopyranosyl-(1→4)-β-D-xylopyranosehttps://comptox.epa.gov/dashboard/DTXSID301118467
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/(1,4)-beta-Xylotetraosehttps://www.wikidata.org/wiki/Q76296723LOTUS Treehttps://lotus.naturalproducts.net/
- RCSB Protein Data Bank (RCSB PDB)LICENSEData files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.https://www.rcsb.org/pages/policies
- Wikidata(1,4)-beta-Xylotetraosehttps://www.wikidata.org/wiki/Q76296723
- PubChem
- Glycan Naming and Subsumption Ontology (GNOme)GNOme
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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