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NAGlySer 22:4/25:0

PubChem CID
164410822
Structure
NAGlySer 22:4/25:0_small.png
Molecular Formula
Synonyms
NAGlySer 22:4/25:0
Molecular Weight
857.3 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 22:4/25:0.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-[9-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]oxypentacosanoylamino]acetyl]amino]-3-hydroxypropanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C52H92N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-36-40-44-51(58)61-47(41-37-33-30-28-26-24-18-16-14-12-10-8-6-4-2)42-38-34-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h5,7,11,13,17,19,21-22,47-48,55H,3-4,6,8-10,12,14-16,18,20,23-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b7-5-,13-11-,19-17-,22-21-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

RTGWBMIRQMDCIT-PYQGTGCGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)OC(=O)CCCCCCCC/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

C52H92N2O7
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
857.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
16.3
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
46
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
856.69045328 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
856.69045328 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
61
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1160
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
874.72428
Ionization Mode
positive
Retention Time
12.84
Top 5 Peaks

420.3836 100

363.3622 80.08

525.4262 50.05

507.4156 50.05

392.3887 40.04

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
855.68318
Ionization Mode
negative
Retention Time
12.84
Top 5 Peaks

493.4011 100

855.6832 70.07

331.2643 40.04

461.4113 40.04

523.4116 40.04

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7 Information Sources

CONTENTS