An official website of the United States government

NAOrn 13:1/22:3

PubChem CID
164322973
Structure
NAOrn 13:1/22:3_small.png
Molecular Formula
Synonyms
NAOrn 13:1/22:3
Molecular Weight
659.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
NAOrn 13:1/22:3.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-2-[[(10Z,13Z,16Z)-9-[(Z)-tridec-9-enoyl]oxydocosa-10,13,16-trienoyl]amino]pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C40H70N2O5/c1-3-5-7-9-11-13-15-16-18-21-25-30-36(47-39(44)34-28-24-19-17-14-12-10-8-6-4-2)31-26-22-20-23-27-33-38(43)42-37(40(45)46)32-29-35-41/h8,10-11,13,16,18,25,30,36-37H,3-7,9,12,14-15,17,19-24,26-29,31-35,41H2,1-2H3,(H,42,43)(H,45,46)/b10-8-,13-11-,18-16-,30-25-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

LDNVJBQYNWUIRX-CDMUDHEWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCC/C=C\C/C=C\C/C=C\C(CCCCCCCC(=O)NC(CCCN)C(=O)O)OC(=O)CCCCCCC/C=C\CCC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C40H70N2O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
659.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
8.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
34
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
658.52847334 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
658.52847334 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
119Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
880
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)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
659.53575
Ionization Mode
positive
Retention Time
8.44
Top 5 Peaks

115.0866 100

70.06513 50.05

429.3476 50.05

447.3581 30.03

659.5358 30.03

Thumbnail
Thumbnail

6 Information Sources

CONTENTS