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NAGlySer 24:5/16:2

PubChem CID
164499523
Structure
NAGlySer 24:5/16:2_small.png
Molecular Formula
Synonyms
NAGlySer 24:5/16:2
Molecular Weight
753.1 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
NAGlySer 24:5/16:2.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-[[(9Z,12Z)-8-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyhexadeca-9,12-dienoyl]amino]acetyl]amino]propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C45H72N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-33-37-44(51)54-40(34-30-26-10-8-6-4-2)35-31-28-29-32-36-42(49)46-38-43(50)47-41(39-48)45(52)53/h5,7-8,10-12,14-15,17-18,20-21,30,34,40-41,48H,3-4,6,9,13,16,19,22-29,31-33,35-39H2,1-2H3,(H,46,49)(H,47,50)(H,52,53)/b7-5-,10-8-,12-11-,15-14-,18-17-,21-20-,34-30-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

ZEMBHBFDNDNKSW-HRQIRVPDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CCC/C=C\C/C=C\C(CCCCCCC(=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

C45H72N2O7
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
753.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
10.6
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
36
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
752.53395264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
752.53395264 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
54
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1180
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
7
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
770.56778
Ionization Mode
positive
Retention Time
8.62
Top 5 Peaks

290.2115 100

233.19 80.08

377.2435 50.05

395.2541 50.05

262.2166 40.04

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M-H]-
Precursor m/z
751.52668
Ionization Mode
negative
Retention Time
8.62
Top 5 Peaks

363.2289 100

751.5267 70.07

393.2395 40.04

357.2799 40.04

331.2391 40.04

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7 Information Sources

CONTENTS