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NAGlySer 20:0/16:1

PubChem CID
164194268
Structure
NAGlySer 20:0/16:1_small.png
Molecular Formula
Synonyms
NAGlySer 20:0/16:1
Molecular Weight
709.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NAGlySer 20:0/16:1.png

1.2 3D Status

Conformer generation is disallowed since 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-[[(Z)-8-icosanoyloxyhexadec-9-enoyl]amino]acetyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C41H76N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-29-33-40(47)50-36(30-26-22-10-8-6-4-2)31-27-24-25-28-32-38(45)42-34-39(46)43-37(35-44)41(48)49/h26,30,36-37,44H,3-25,27-29,31-35H2,1-2H3,(H,42,45)(H,43,46)(H,48,49)/b30-26-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

AJSAMOKMFQJHHF-BXVZCJGGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

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

3.2 Molecular Formula

C41H76N2O7
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
709.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.8
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
38
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
708.56525277 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
708.56525277 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
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
864
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
1
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
726.59908
Ionization Mode
positive
Retention Time
9.18
Top 5 Peaks

292.2271 100

235.2056 80.08

397.2697 50.05

379.2591 50.05

264.2322 40.04

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
707.55798
Ionization Mode
negative
Retention Time
9.18
Top 5 Peaks

365.2446 100

707.558 70.07

395.2552 40.04

333.2548 40.04

311.2956 40.04

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7 Information Sources

CONTENTS