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NAGlySer 26:6/22:4

PubChem CID
164200102
Structure
NAGlySer 26:6/22:4_small.png
Molecular Formula
Synonyms
NAGlySer 26:6/22:4
Molecular Weight
859.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NAGlySer 26:6/22:4.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
Sequence
GS

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[[2-[[(10Z,13Z,16Z,19Z)-9-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxydocosa-10,13,16,19-tetraenoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C53H82N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-52(59)62-48(42-38-34-31-29-27-14-12-10-8-6-4-2)43-39-35-33-36-40-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5-8,11-14,16-17,19-20,22-23,25-26,29,31,38,42,48-49,56H,3-4,9-10,15,18,21,24,27-28,30,32-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,23-22-,26-25-,31-29-,42-38-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

AUWZLWRSWBLBGQ-ACNQUWLXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C53H82N2O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
859.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
41
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
858.61220296 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
858.61220296 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
142 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
62
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1450
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
10
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 2021.10.14)

5 Spectral Information

5.1 Mass Spectrometry

5.1.1 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
876.64603
Ionization Mode
positive
Retention Time
9.5
Top 5 Peaks

370.274 100

313.2526 80.08

457.3061 50.05

475.3167 50.05

342.2791 40.04

Thumbnail
Thumbnail
2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
857.60493
Ionization Mode
negative
Retention Time
9.5
Top 5 Peaks

443.2915 100

857.6049 70.07

411.3017 40.04

473.3021 40.04

383.2956 40.04

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7 Information Sources

CONTENTS