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Gal(b1-3)GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-?)Glc-ol

PubChem CID
91859883
Structure
Gal(b1-3)GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-?)Glc-ol_small.png
Molecular Formula
Molecular Weight
1000.9 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
Gal(b1-3)GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-?)Glc-ol.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Gal(b1-3)GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-?)Glc-ol
LINUCS
[][D-Glc-ol]{[(?+1)][b-D-Galp]{[(3+2)][a-NeupAc]{}[(4+1)][b-D-GalpNAc]{[(3+1)][b-D-Galp]{}}}}
IUPAC
beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->?)-D-gluco-hexitol

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C37H64N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-31(19)22(53)14(50)5-41)68-32-27(58)35(64-28(15(51)6-42)21(52)13(49)4-40)63-18(9-45)29(32)65-33-20(39-11(2)47)30(24(55)17(8-44)61-33)66-34-26(57)25(56)23(54)16(7-43)62-34/h12-35,40-45,48-58H,3-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,37-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

JYZKLYTZYNCHTK-RTFACUHTSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C37H64N2O29
Computed by PubChem 2.1 (PubChem release 2019.06.18)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1000.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-11.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
20
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
29
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1000.35947401 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1000.35947401 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
513 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
68
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1610
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
25
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)

6 Classification

6.1 Glycan Naming and Subsumption Ontology (GNOme)

7 Information Sources

CONTENTS