Xyl(b1-2)[Xyl(b1-4)]GlcA
PubChem CID
91856463
Structure
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
Chemical Structure Depiction
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
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
(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)
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)
WMGMERUDUJVRJJ-MOMDOJMESA-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]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)
C16H26O15
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- GlyCosmos Glycoscience PortalLICENSEAll copyrightable parts of the datasets in GlyCosmos are under the Creative Commons Attribution (CC BY 4.0) License.https://glycosmos.org/license
- GlyTouCan Project
- PubChem
- Glycan Naming and Subsumption Ontology (GNOme)GNOme
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