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[(E)-3-docosanoyloxy-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

PubChem CID
164210273
Structure
[(E)-3-docosanoyloxy-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate_small.png
Molecular Formula
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
[(E)-3-docosanoyloxy-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]octadec-4-enyl] 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

[(E)-3-docosanoyloxy-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C62H119N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-37-40-43-46-49-52-55-62(66)71-60(53-50-47-44-41-38-35-27-24-21-18-15-12-9-3)59(58-70-72(67,68)69-57-56-64(4,5)6)63-61(65)54-51-48-45-42-39-36-29-26-23-20-17-14-11-8-2/h11,14,20,23,50,53,59-60H,7-10,12-13,15-19,21-22,24-49,51-52,54-58H2,1-6H3,(H-,63,65,67,68)/b14-11+,23-20+,53-50+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

BONJBYSEEOMRRU-NCPZEQDGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C/C/C=C/CC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C62H119N2O7P
Computed by PubChem 2.2 (PubChem release 2021.10.14)

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
22.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
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
57
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
1034.87549114 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
1034.87549114 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
114Ų
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
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
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
1035.88277
Ionization Mode
positive
Retention Time
13.92
Top 5 Peaks

184.0733 100

695.5486 20.02

1035.883 15.02

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2 of 3
View All
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HCOO]-
Precursor m/z
1079.87369
Ionization Mode
negative
Retention Time
13.92
Top 5 Peaks

1019.852 100

1093.889 15.02

679.5173 15.02

339.3268 12.51

168.0431 10.01

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6 Information Sources

CONTENTS