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NAGlySer 24:2/22:2

PubChem CID
164214681
Structure
NAGlySer 24:2/22:2_small.png
Molecular Formula
Synonyms
NAGlySer 24:2/22:2
Molecular Weight
843.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NAGlySer 24:2/22:2.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

3-hydroxy-2-[[2-[[(13Z,16Z)-9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydocosa-13,16-dienoyl]amino]acetyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C51H90N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h12,14-16,18-19,27,29,46-47,54H,3-11,13,17,20-26,28,30-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b14-12-,16-15-,19-18-,29-27-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

BWVRAWZVFPGVGD-POAXYLCESA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)CCC/C=C\C/C=C\CCCCC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C51H90N2O7
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
843.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
15.5
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
45
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
842.67480321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
842.67480321 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
142Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1150
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
4
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
860.70863
Ionization Mode
positive
Retention Time
12.41
Top 5 Peaks

374.3054 100

317.2839 80.08

479.348 50.05

461.3374 50.05

346.3104 40.04

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
841.66753
Ionization Mode
negative
Retention Time
12.41
Top 5 Peaks

447.3228 100

841.6675 70.07

363.3268 40.04

477.3334 40.04

415.333 40.04

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7 Information Sources

CONTENTS