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NAGly 22:2/22:4

PubChem CID
164393099
Structure
NAGly 22:2/22:4_small.png
Molecular Formula
Synonyms
NAGly 22:2/22:4
Molecular Weight
724.1 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
NAGly 22:2/22:4.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

2-[[(10Z,13Z,16Z,19Z)-9-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosa-10,13,16,19-tetraenoyl]amino]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C46H77NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-33-37-41-46(51)52-43(38-34-30-27-25-23-14-12-10-8-6-4-2)39-35-31-29-32-36-40-44(48)47-42-45(49)50/h6,8,11-14,16-17,25,27,34,38,43H,3-5,7,9-10,15,18-24,26,28-33,35-37,39-42H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,13-11-,14-12-,17-16-,27-25-,38-34-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QKVHMWPOQXKSCA-ZXENCOSLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)O)/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C46H77NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
724.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
14.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
38
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
723.58017456 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
723.58017456 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
92.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1020
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
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
6
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
724.58745
Ionization Mode
positive
Retention Time
11.1
Top 5 Peaks

388.2846 100

76.03931 75.08

313.2526 50.05

295.242 50.05

724.5875 0.10

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
741.614
Ionization Mode
positive
Retention Time
11.1
Top 5 Peaks

388.2846 100

76.03931 75.08

313.2526 50.05

295.242 50.05

741.614 30.03

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6 Information Sources

CONTENTS