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NAOrn 26:6/26:2

PubChem CID
164192486
Structure
NAOrn 26:6/26:2_small.png
Molecular Formula
Synonyms
NAOrn 26:6/26:2
Molecular Weight
889.4 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
NAOrn 26:6/26:2.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-amino-2-[[(15Z,18Z)-9-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxyhexacosa-15,18-dienoyl]amino]pentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C57H96N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-51-56(61)64-53(47-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2)48-43-39-37-40-44-50-55(60)59-54(57(62)63)49-46-52-58/h5,7,11,13,16-19,21-22,24-25,28-31,53-54H,3-4,6,8-10,12,14-15,20,23,26-27,32-52,58H2,1-2H3,(H,59,60)(H,62,63)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,30-28-,31-29-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

AGDRZDYQXXSASL-KZPNRRCUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCC/C=C\C/C=C\CCCCCC(CCCCCCCC(=O)NC(CCCN)C(=O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C57H96N2O5
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
889.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
14.8
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
47
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
888.73192417 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
888.73192417 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
119 Ų
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
1320
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
8
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
889.7392
Ionization Mode
positive
Retention Time
12.64
Top 5 Peaks

115.0866 100

70.06513 50.05

487.4258 50.05

505.4364 30.03

889.7392 30.03

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6 Information Sources

CONTENTS