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NAGlySer 18:2/22:0

PubChem CID
164231937
Structure
NAGlySer 18:2/22:0_small.png
Molecular Formula
Synonyms
NAGlySer 18:2/22:0
Molecular Weight
763.1 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 18:2/22:0.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

3-hydroxy-2-[[2-[9-[(9Z,12Z)-octadeca-9,12-dienoyl]oxydocosanoylamino]acetyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C45H82N2O7/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-33-37-44(51)54-40(34-30-26-23-21-19-14-12-10-8-6-4-2)35-31-27-25-28-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h11,13,16-17,40-41,48H,3-10,12,14-15,18-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b13-11-,17-16-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

DFBBQTNEFOFKJK-BIXSNLIQSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

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

3.2 Molecular Formula

C45H82N2O7
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
763.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13.9
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
762.61220296 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
762.61220296 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
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
968
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
2
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
780.64603
Ionization Mode
positive
Retention Time
10.57
Top 5 Peaks

378.3367 100

321.3152 80.08

465.3687 50.05

483.3792 50.05

350.3417 40.04

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
761.60493
Ionization Mode
negative
Retention Time
10.57
Top 5 Peaks

451.3541 100

761.6049 70.07

419.3643 40.04

279.2329 40.04

481.3647 40.04

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7 Information Sources

CONTENTS