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NAGlySer 24:5/26:1

PubChem CID
164340683
Structure
NAGlySer 24:5/26:1_small.png
Molecular Formula
Synonyms
NAGlySer 24:5/26:1
Molecular Weight
895.3 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 24:5/26:1.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-[[(Z)-9-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexacos-15-enoyl]amino]acetyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C55H94N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-39-43-47-54(61)64-50(44-40-36-33-31-29-27-25-18-16-14-12-10-8-6-4-2)45-41-37-35-38-42-46-52(59)56-48-53(60)57-51(49-58)55(62)63/h5,7,11,13,17,19,21-22,24,26-27,29,50-51,58H,3-4,6,8-10,12,14-16,18,20,23,25,28,30-49H2,1-2H3,(H,56,59)(H,57,60)(H,62,63)/b7-5-,13-11-,19-17-,22-21-,26-24-,29-27-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

MMFMELRRWIBASP-IVGXDXQLSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C55H94N2O7
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
895.3 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
47
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
894.70610334 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
894.70610334 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
64
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1300
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
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)

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
912.73993
Ionization Mode
positive
Retention Time
12.77
Top 5 Peaks

432.3836 100

375.3622 80.08

537.4262 50.05

519.4156 50.05

404.3887 40.04

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
893.69883
Ionization Mode
negative
Retention Time
12.77
Top 5 Peaks

505.4011 100

893.6989 70.07

535.4116 40.04

473.4113 40.04

357.2799 40.04

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7 Information Sources

CONTENTS