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[(4E,8E,12E)-2-(hexacosanoylamino)-3-hydroxydotriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

PubChem CID
164454469
Structure
[(4E,8E,12E)-2-(hexacosanoylamino)-3-hydroxydotriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate_small.png
Molecular Formula
Synonyms
SM 32:3;2O/26:0
Molecular Weight
1035.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(4E,8E,12E)-2-(hexacosanoylamino)-3-hydroxydotriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.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

[(4E,8E,12E)-2-(hexacosanoylamino)-3-hydroxydotriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C63H123N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-35-36-38-40-42-44-46-48-50-52-54-56-62(66)61(60-71-72(68,69)70-59-58-65(3,4)5)64-63(67)57-55-53-51-49-47-45-43-41-39-37-34-29-27-25-23-21-19-17-15-13-11-9-7-2/h38,40,46,48,54,56,61-62,66H,6-37,39,41-45,47,49-53,55,57-60H2,1-5H3,(H-,64,67,68,69)/b40-38+,48-46+,56-54+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VUSMEPMNVKCPJJ-TZIDPCTISA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C63H123N2O6P
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
1035.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
23.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
58
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1034.91187665 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1034.91187665 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
108Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
72
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1260
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
3
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

1 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+H]+
Precursor m/z
1035.91915
Ionization Mode
positive
Retention Time
14.18
Top 5 Peaks

184.0733 100

1035.919 20.02

1017.909 1

456.4564 0.50

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
1079.91009
Ionization Mode
negative
Retention Time
14.18
Top 5 Peaks

1019.888 100

168.0431 20.02

1079.91 10.01

78.95905 5.01

641.5025 1

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6 Information Sources

CONTENTS