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GalNAc2FucGlcNAcGA

PubChem CID
137628349
Structure
GalNAc2FucGlcNAcGA_small.png
Molecular Formula
Synonyms
  • GalNAc2FucGlcNAcGA
  • Q63392242
Molecular Weight
815.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-04-07
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
GalNAc2FucGlcNAcGA.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2S,3S,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-(2-oxoethoxy)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C32H53N3O21/c1-10-20(43)25(48)28(56-31-18(34-12(3)41)24(47)22(45)15(8-38)52-31)32(50-10)55-27-19(35-13(4)42)29(49-6-5-36)53-16(9-39)26(27)54-30-17(33-11(2)40)23(46)21(44)14(7-37)51-30/h5,10,14-32,37-39,43-48H,6-9H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)/t10-,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BYXUAMYDPJGJNM-GPVKSKMESA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)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)NC(=O)C)CO)OCC=O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C32H53N3O21
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
815.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-7.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
21
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
815.31715571 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
815.31715571 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
360 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
56
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1320
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
20
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 LC-MS

1 of 3
View All
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
965.0
Instrument
2695 HPLC Quadro Micro API, Waters
Instrument Type
LC-ESI-QQ
Ionization
ESI
Ionization Mode
positive
Collision Energy
15.0 V
Retention Time
17.557 min
Top 5 Peaks

964.4 100

963.5 50.36

965.2 42.42

761.8 19.42

615.6 16.68

Thumbnail
Thumbnail
License
CC BY-SA
2 of 3
View All
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
965.0
Instrument
2695 HPLC Quadro Micro API, Waters
Instrument Type
LC-ESI-QQ
Ionization
ESI
Ionization Mode
positive
Collision Energy
20.0 V
Retention Time
17.473 min
Top 5 Peaks

406.5 100

615.5 94.06

761.2 73.06

964.9 68.67

552.7 65.83

Thumbnail
Thumbnail
License
CC BY-SA

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

7 Information Sources

CONTENTS