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D-Ara(b1-2)Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal6P(b1-4)a-Man

PubChem CID
91854196
Structure
D-Ara(b1-2)Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal6P(b1-4)a-Man_small.png
Molecular Formula
Molecular Weight
1040.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-09-10
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
D-Ara(b1-2)Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal6P(b1-4)a-Man.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
D-Ara(b1-2)Gal(b1-3)Gal(b1-3)Gal(b1-3)Gal6P(b1-4)a-Man
LINUCS
[][a-D-Manp]{[(4+1)][b-D-Galp6P]{[(3+1)][b-D-Galp]{[(3+1)][b-D-Galp]{[(3+1)][b-D-Galp]{[(2+1)][b-D-Arap]{}}}}}}
IUPAC
beta-D-arabino-pentopyranosyl-(1->2)-beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-6-O-phosphono-beta-D-galacto-hexopyranosyl-(1->4)-alpha-D-manno-hexopyranose

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C35H61O33P/c36-1-8-14(42)18(46)29(68-31-21(49)13(41)7(40)5-57-31)35(62-8)67-27-16(44)10(3-38)61-33(23(27)51)65-26-15(43)9(2-37)60-32(22(26)50)66-28-17(45)12(6-58-69(54,55)56)63-34(24(28)52)64-25-11(4-39)59-30(53)20(48)19(25)47/h7-53H,1-6H2,(H2,54,55,56)/t7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

NLCRBONXDGRSQC-RFRCHXPBSA-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@H](O[C@H]2O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@@H]([C@H]([C@H]6O)O)O)CO)COP(=O)(O)O)O)CO)O)CO)O)CO)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C35H61O33P
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
1040.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-12.7
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
33
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1040.2832714 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1040.2832714 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
532 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
69
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1640
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
29
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

  1. PubChem
  2. Glycan Naming and Subsumption Ontology (GNOme)
    GNOme
CONTENTS