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SM 32:4;2O(FA 22:6)

PubChem CID
164332972
Structure
SM 32:4;2O(FA 22:6)_small.png
Molecular Formula
Synonyms
SM 32:4;2O(FA 22:6)
Molecular Weight
979.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2022-07-15
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
SM 32:4;2O(FA 22:6).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

[(Z)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[[(9Z,11E,13E)-hexadeca-9,11,13-trienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C59H99N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-34-37-40-43-46-49-52-59(63)68-57(50-47-44-41-38-35-24-21-18-15-12-9-3)56(55-67-69(64,65)66-54-53-61(4,5)6)60-58(62)51-48-45-42-39-36-33-26-23-20-17-14-11-8-2/h10-11,13-14,17,19-20,22-23,26-28,30-31,34,37,43,46-47,50,56-57H,7-9,12,15-16,18,21,24-25,29,32-33,35-36,38-42,44-45,48-49,51-55H2,1-6H3,(H-,60,62,64,65)/b13-10-,14-11+,20-17+,22-19-,26-23-,28-27-,31-30-,37-34-,46-43-,50-47-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

LXAUHPRCTONXGD-MRQVWSSASA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCC/C=C\C(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\C=C\C=C\CC)OC(=O)CC/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

C59H99N2O7P
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
979.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
16.4
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
47
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
978.71899050 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
978.71899050 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
114 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
69
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1590
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
10
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
979.72627
Ionization Mode
positive
Retention Time
11.72
Top 5 Peaks

184.0733 100

651.486 20.02

979.7263 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
1023.71719
Ionization Mode
negative
Retention Time
11.72
Top 5 Peaks

963.6955 100

623.3608 15.02

1037.733 15.02

339.3268 12.51

168.0431 10.01

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6 Information Sources

CONTENTS